1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-methylphenyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 667152
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c2c(C)cccc2)ccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)c1ccccc1C)CC1CC1
• InChI: InChI=1S/C27H32N4O/c1-3-28-27(32)26-24-18-30(14-13-25(24)31(29-26)17-20-11-12-20)16-21-8-6-9-22(15-21)23-10-5-4-7-19(23)2/h4-10,15,20H,3,11-14,16-18H2,1-2H3,(H,28,32)
• InChIKey: JEYHWRMPPBMVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-methylphenyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-methylphenyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2'-methyl-3-biphenylyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6291473
• LogD (pH = 7.4): 4.2382603
• Log P: 4.5563626
• 摩尔折射率: 141.8853 cm^3
• 极化性: 50.643444 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6