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

• ChemBase编号: 454146
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H34N6O3/c1-3-30-11-6-8-19(30)16-27-25(33)24-20-17-31(12-10-23(20)32(29-24)13-14-35-2)26(34)22-15-18-7-4-5-9-21(18)28-22/h4-5,7,9,15,19,28H,3,6,8,10-14,16-17H2,1-2H3,(H,27,33)
• InChIKey: UUCWJQFGQWCBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1H-indole-2-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-2-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-2-ylcarbonyl)-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 12.312325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3724457
• LogD (pH = 7.4): 0.3914697
• Log P: 1.4277309
• 摩尔折射率: 147.3328 cm^3
• 极化性: 52.23143 Å^3

Provided by Chembridge

• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.45