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3-cyclopropyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide
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ChemBase ID:
321603
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Molecular Formular:
C22H22FN5O2
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Molecular Mass:
407.4407832
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Monoisotopic Mass:
407.17575319
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cc(cc2C1)F
Canonical SMILES:
Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1[nH]nc(c1)C1CC1
InChI:
InChI=1S/C22H22FN5O2/c1-11-9-24-12(2)20(26-11)17-7-15(23)5-14-6-16(30-21(14)17)10-25-22(29)19-8-18(27-28-19)13-3-4-13/h5,7-9,13,16H,3-4,6,10H2,1-2H3,(H,25,29)(H,27,28)
InChIKey:
UKZQCNWQXNEJES-UHFFFAOYSA-N
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Cite this record
CBID:321603 http://www.chembase.cn/molecule-321603.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-cyclopropyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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5-cyclopropyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-pyrazole-3-carboxamide
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Synonyms
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3-cyclopropyl-N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.714618
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.9296571
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LogD (pH = 7.4)
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1.9277426
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Log P
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1.9297919
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Molar Refractivity
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108.9705 cm3
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Polarizability
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42.12195 Å3
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Polar Surface Area
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92.79 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.6
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LOG S
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-6.88
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Polar Surface Area
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92.79 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent