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5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
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ChemBase ID:
370405
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Molecular Formular:
C20H20N6O2
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Molecular Mass:
376.4118
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Monoisotopic Mass:
376.16477391
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SMILES and InChIs
SMILES:
c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
Canonical SMILES:
CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1n[nH]c(c1)C1CC1
InChI:
InChI=1S/C20H20N6O2/c1-25(10-14-8-17(23-22-14)13-6-7-13)20(27)18-9-15(28-24-18)11-26-12-21-16-4-2-3-5-19(16)26/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,23)
InChIKey:
PEJMLQPXNWKORP-UHFFFAOYSA-N
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Cite this record
CBID:370405 http://www.chembase.cn/molecule-370405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
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IUPAC Traditional name
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5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
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Synonyms
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5-(1H-benzimidazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylisoxazole-3-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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14.06791
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6268185
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LogD (pH = 7.4)
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1.9038712
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Log P
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1.9095021
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Molar Refractivity
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104.418 cm3
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Polarizability
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39.630512 Å3
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Polar Surface Area
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92.84 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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0.25
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LOG S
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-3.46
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Polar Surface Area
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92.84 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent