2-[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: 554561
• 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(C(=O)c1[nH]c3c(c1)cccc3)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C26H26N6O2/c33-25(22-15-19-5-1-2-6-21(19)28-22)31-14-9-23-20(17-31)24(26(34)30-12-3-4-13-30)29-32(23)16-18-7-10-27-11-8-18/h1-2,5-8,10-11,15,28H,3-4,9,12-14,16-17H2
• InChIKey: MYOYKZDJLMCAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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: 2-[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-2-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: 12.321859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5973121
• LogD (pH = 7.4): 1.767142
• Log P: 1.7699636
• 摩尔折射率: 141.2038 cm^3
• 极化性: 49.495037 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: 1.25
• LOG S: -6.33
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4