N-benzyl-5-(1H-indol-2-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 711530
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)C)NCc1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-28-22-11-12-29(15-19-13-18-9-5-6-10-21(18)26-19)16-20(22)23(27-28)24(30)25-14-17-7-3-2-4-8-17/h2-10,13,26H,11-12,14-16H2,1H3,(H,25,30)
• InChIKey: YHISKIGBFAUPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(1H-indol-2-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-(1H-indol-2-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(1H-indol-2-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5930684
• LogD (pH = 7.4): 2.8835402
• Log P: 3.001567
• 摩尔折射率: 130.5939 cm^3
• 极化性: 46.073048 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.68
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5