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

• ChemBase编号: 438563
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24-18-9-10-23(13-16(18)19(22-24)20(25)26-4-2)12-14-11-21-17-8-6-5-7-15(14)17/h5-8,11,21H,3-4,9-10,12-13H2,1-2H3
• InChIKey: FNNKFYHYRVCUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1H-indol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-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): 1.3241504
• LogD (pH = 7.4): 2.664045
• Log P: 2.799869
• 摩尔折射率: 113.6512 cm^3
• 极化性: 39.89268 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3