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

• ChemBase编号: 474270
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]ccc2cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C19H20N4O3/c1-3-26-19(25)17-14-11-23(9-7-16(14)22(2)21-17)18(24)13-5-4-12-6-8-20-15(12)10-13/h4-6,8,10,20H,3,7,9,11H2,1-2H3
• InChIKey: ACKHWSIGMUJLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-6-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indole-6-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-6-ylcarbonyl)-1-methyl-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): 1.7996566
• LogD (pH = 7.4): 1.7996567
• Log P: 1.7996569
• 摩尔折射率: 109.2317 cm^3
• 极化性: 37.597546 Å^3
• 极化表面积: 80.22 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: 2.15
• LOG S: -5.27
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 2