1-benzyl-N,N-dimethyl-5-{[4-(2-methylpropyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 744501
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(CC(C)C)cc1)C(=O)N(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C27H34N4O/c1-20(2)16-21-10-12-23(13-11-21)17-30-15-14-25-24(19-30)26(27(32)29(3)4)28-31(25)18-22-8-6-5-7-9-22/h5-13,20H,14-19H2,1-4H3
• InChIKey: KEKMITCPGSCSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[4-(2-methylpropyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[4-(2-methylpropyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(4-isobutylbenzyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2153459
• LogD (pH = 7.4): 4.692013
• Log P: 4.8960576
• 摩尔折射率: 143.3184 cm^3
• 极化性: 49.99658 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.62
• LOG S: -5.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6