ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 490849
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C22H26N4O2/c1-2-28-22(27)21-18-14-25(10-9-20(18)26(24-21)12-15-7-8-15)13-16-11-23-19-6-4-3-5-17(16)19/h3-6,11,15,23H,2,7-10,12-14H2,1H3
• InChIKey: VUIATBMVEIIXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7483263
• LogD (pH = 7.4): 3.0879283
• Log P: 3.2236385
• 摩尔折射率: 120.8446 cm^3
• 极化性: 42.847683 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.33
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5