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N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide
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ChemBase ID:
370286
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Molecular Formular:
C22H27N5O
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Molecular Mass:
377.48268
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Monoisotopic Mass:
377.22156051
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SMILES and InChIs
SMILES:
c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(n[nH]c1)C
Canonical SMILES:
O=C(c1c[nH]nc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C22H27N5O/c1-14-17(12-23-26-14)21(28)25-19-6-5-7-20-18(19)13-24-27(20)16-10-8-15(9-11-16)22(2,3)4/h8-13,19H,5-7H2,1-4H3,(H,23,26)(H,25,28)
InChIKey:
NBSBQWBHBGRTRC-UHFFFAOYSA-N
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Cite this record
CBID:370286 http://www.chembase.cn/molecule-370286.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide
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Synonyms
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N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-4-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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10.826187
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.5910645
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LogD (pH = 7.4)
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3.5911858
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Log P
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3.5913508
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Molar Refractivity
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112.1655 cm3
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Polarizability
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42.2471 Å3
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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4.35
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LOG S
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-6.91
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent