6-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 846399
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)c1cc2[nH]ccc2cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H26N6O2/c33-25(20-4-3-19-7-11-28-22(19)15-20)31-14-8-23-21(17-31)24(26(34)30-12-1-2-13-30)29-32(23)16-18-5-9-27-10-6-18/h3-7,9-11,15,28H,1-2,8,12-14,16-17H2
• InChIKey: LAKYITMWRNAVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 6-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• 别名: 5-(1H-indol-6-ylcarbonyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 15.052396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.677311
• LogD (pH = 7.4): 1.8471454
• Log P: 1.8499625
• 摩尔折射率: 141.3263 cm^3
• 极化性: 49.49031 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.92
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4