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

• ChemBase编号: 740332
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-2-28-23(27)22-20-17-25(19-12-6-7-13-19)16-14-21(20)26(24-22)15-8-11-18-9-4-3-5-10-18/h3-5,9-10,19H,2,6-8,11-17H2,1H3
• InChIKey: KAAMBRJPWQKYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyclopentyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyclopentyl-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-cyclopentyl-1-(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): 2.535112
• LogD (pH = 7.4): 4.1300774
• Log P: 4.432231
• 摩尔折射率: 123.5853 cm^3
• 极化性: 43.093525 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6