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

• ChemBase编号: 469855
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-27-22(26)21-19-16-24(13-8-11-18-9-6-5-7-10-18)14-12-20(19)25(23-21)15-17(2)3/h5-7,9-10,17H,4,8,11-16H2,1-3H3
• InChIKey: QXJWXIPTWZYLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(3-phenylpropyl)-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): 2.470563
• LogD (pH = 7.4): 4.042872
• Log P: 4.321832
• 摩尔折射率: 120.9163 cm^3
• 极化性: 41.981434 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6