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

• ChemBase编号: 428278
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c1-3-30-23(29)21-18-14-26(22(28)19-15-31-16(2)24-19)13-11-20(18)27(25-21)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,15H,3,7,10-14H2,1-2H3
• InChIKey: XVMICKOUOISLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-methyl-1,3-thiazol-4-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): 3.3263025
• LogD (pH = 7.4): 3.3263056
• Log P: 3.3263056
• 摩尔折射率: 131.3909 cm^3
• 极化性: 45.17968 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: 3.79
• LOG S: -6.28
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6