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

• ChemBase编号: 640798
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)C)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1sc(nc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-4-31-24(30)21-19-15-27(23(29)22-16(2)25-17(3)32-22)14-12-20(19)28(26-21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: YYEQYXKNPBQXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(dimethyl-1,3-thiazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(dimethyl-1,3-thiazole-5-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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): 3.2041762
• LogD (pH = 7.4): 3.2042637
• Log P: 3.2042649
• 摩尔折射率: 136.1385 cm^3
• 极化性: 46.93746 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.78
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6