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

• ChemBase编号: 596641
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC1CC1
• InChI: InChI=1S/C23H28N4O2/c1-3-29-23(28)22-19-15-26(11-10-21(19)27(24-22)12-16-8-9-16)14-17-13-25(2)20-7-5-4-6-18(17)20/h4-7,13,16H,3,8-12,14-15H2,1-2H3
• InChIKey: ILBLVVCFIIKMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-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): 1.9112284
• LogD (pH = 7.4): 3.2936769
• Log P: 3.4473145
• 摩尔折射率: 125.7413 cm^3
• 极化性: 44.609657 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: 4.24
• LOG S: -5.68
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5