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

• ChemBase编号: 607612
• 分子式: C26H36N6O2
• 平均质量: 464.60304
• 单一同位素质量: 464.28997442
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H36N6O2/c1-3-31-11-6-7-20(31)16-28-26(33)25-22-18-30(12-10-24(22)32(29-25)13-14-34-2)17-19-15-27-23-9-5-4-8-21(19)23/h4-5,8-9,15,20,27H,3,6-7,10-14,16-18H2,1-2H3,(H,28,33)
• InChIKey: BHNGUZBFJLEQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7097695
• LogD (pH = 7.4): 0.7091435
• Log P: 2.151134
• 摩尔折射率: 147.1262 cm^3
• 极化性: 52.680874 Å^3
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 7