ethyl 5-(1H-indole-6-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 423375
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]ccc2cc1)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccc1
• InChI: InChI=1S/C26H26N4O3/c1-2-33-26(32)24-21-17-29(25(31)20-9-8-19-10-13-27-22(19)16-20)14-12-23(21)30(28-24)15-11-18-6-4-3-5-7-18/h3-10,13,16,27H,2,11-12,14-15,17H2,1H3
• InChIKey: HPYOGSBYOWZQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-6-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indole-6-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-6-ylcarbonyl)-1-(2-phenylethyl)-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): 3.8127909
• LogD (pH = 7.4): 3.812791
• Log P: 3.812791
• 摩尔折射率: 138.5993 cm^3
• 极化性: 48.95387 Å^3
• 极化表面积: 80.22 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: 4.25
• LOG S: -7.37
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5