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

• ChemBase编号: 484442
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]ccc2cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)CC
• InChI: InChI=1S/C20H22N4O3/c1-3-24-17-8-10-23(12-15(17)18(22-24)20(26)27-4-2)19(25)14-6-5-13-7-9-21-16(13)11-14/h5-7,9,11,21H,3-4,8,10,12H2,1-2H3
• InChIKey: RJAAXHHSQNWSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1564646
• LogD (pH = 7.4): 2.1564648
• Log P: 2.1564648
• 摩尔折射率: 113.9803 cm^3
• 极化性: 39.437103 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.57
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 2