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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-5-carboxamide
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ChemBase ID:
320434
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Molecular Formular:
C21H25N5O2
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Molecular Mass:
379.4555
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Monoisotopic Mass:
379.20082507
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SMILES and InChIs
SMILES:
c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1[nH]nc(c1)C)(C)C
Canonical SMILES:
COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C
InChI:
InChI=1S/C21H25N5O2/c1-13-9-17(25-24-13)20(27)23-18-10-21(2,3)11-19-16(18)12-22-26(19)14-5-7-15(28-4)8-6-14/h5-9,12,18H,10-11H2,1-4H3,(H,23,27)(H,24,25)
InChIKey:
KWBFQILYDWWURD-UHFFFAOYSA-N
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Cite this record
CBID:320434 http://www.chembase.cn/molecule-320434.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-2H-pyrazole-3-carboxamide
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Synonyms
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-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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9.868517
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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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LogD (pH = 5.5)
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2.3954277
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LogD (pH = 7.4)
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2.3942494
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Log P
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2.3956907
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Molar Refractivity
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108.864 cm3
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Polarizability
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41.161736 Å3
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Polar Surface Area
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84.83 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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2.53
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LOG S
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-4.13
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Polar Surface Area
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84.83 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