ethyl 1-(2-phenylethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 322908
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O3S/c1-2-28-22(27)20-18-14-24(21(26)17-10-13-29-15-17)11-9-19(18)25(23-20)12-8-16-6-4-3-5-7-16/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
• InChIKey: AFPOOWHULYDEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-phenylethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-phenylethyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-phenylethyl)-5-(3-thienylcarbonyl)-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): 3.4944708
• LogD (pH = 7.4): 3.494471
• Log P: 3.494471
• 摩尔折射率: 124.6186 cm^3
• 极化性: 42.437096 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -6.18
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5