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

• ChemBase编号: 411955
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c([nH]1)c(ccc3C)C)C)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C22H26N4O3/c1-6-29-22(28)20-15-11-26(10-9-16(15)25(5)24-20)21(27)19-14(4)17-12(2)7-8-13(3)18(17)23-19/h7-8,23H,6,9-11H2,1-5H3
• InChIKey: VYILJVZJEIYLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-(3,4,7-trimethyl-1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.193255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2599218
• LogD (pH = 7.4): 3.259922
• Log P: 3.259922
• 摩尔折射率: 124.2328 cm^3
• 极化性: 42.89136 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: 3.75
• LOG S: -6.88
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 2