ethyl 5-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 591141
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C23H30N4O2/c1-5-29-23(28)22-19-15-26(11-10-21(19)27(24-22)12-16(2)3)14-17-13-25(4)20-9-7-6-8-18(17)20/h6-9,13,16H,5,10-12,14-15H2,1-4H3
• InChIKey: AARKJOYUIBVSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3749402
• LogD (pH = 7.4): 3.7573984
• Log P: 3.9110403
• 摩尔折射率: 127.5435 cm^3
• 极化性: 45.343105 Å^3
• 极化表面积: 52.29 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: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.41
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4