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

• ChemBase编号: 609703
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)CCN(C)C
• InChI: InChI=1S/C22H30N6O2/c1-5-30-22(29)21-16-14-27(11-10-18(16)28(24-21)13-12-25(2)3)15-20-23-17-8-6-7-9-19(17)26(20)4/h6-9H,5,10-15H2,1-4H3
• InChIKey: IJHWWZPASJTVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-benzimidazol-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2829139
• LogD (pH = 7.4): 0.68389523
• Log P: 1.9460444
• 摩尔折射率: 128.9694 cm^3
• 极化性: 45.974514 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.78
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5