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

• ChemBase编号: 436015
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H34N6O3/c1-3-30-11-4-5-20(30)16-28-25(33)24-21-17-31(12-9-23(21)32(29-24)13-14-35-2)26(34)19-6-7-22-18(15-19)8-10-27-22/h6-8,10,15,20,27H,3-5,9,11-14,16-17H2,1-2H3,(H,28,33)
• InChIKey: INMFQTUGWQSNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1H-indole-5-carbonyl)-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-indole-5-carbonyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(1H-indol-5-ylcarbonyl)-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: 13.968242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2924473
• LogD (pH = 7.4): 0.47147253
• Log P: 1.5077298
• 摩尔折射率: 147.4553 cm^3
• 极化性: 52.22419 Å^3
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.03
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6