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

• ChemBase编号: 565835
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1cnc2c1cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1cnc2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-2-36-28(35)27-22-19-31(26(34)15-18-32-20-29-23-12-6-7-13-25(23)32)17-14-24(22)33(30-27)16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,20H,2,8,11,14-19H2,1H3
• InChIKey: CPWAFAHLMOASGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(1,3-benzodiazol-1-yl)propanoyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1H-benzimidazol-1-yl)propanoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4218147
• LogD (pH = 7.4): 3.7196338
• Log P: 3.7259452
• 摩尔折射率: 149.4488 cm^3
• 极化性: 53.80768 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -7.1
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8