1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 369885
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H29N5O/c1-28(2)26(32)25-22-18-30(17-20-16-29(3)23-12-8-7-11-21(20)23)14-13-24(22)31(27-25)15-19-9-5-4-6-10-19/h4-12,16H,13-15,17-18H2,1-3H3
• InChIKey: DRMIPGHCYTVCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-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): 1.4043572
• LogD (pH = 7.4): 3.0918052
• Log P: 3.5289178
• 摩尔折射率: 140.5098 cm^3
• 极化性: 49.681755 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.27
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5