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

• ChemBase编号: 555436
• 分子式: C17H19F3N4O3S2
• 平均质量: 448.4829696
• 单一同位素质量: 448.08506715
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)SC)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3S2/c1-3-27-15(26)13-10-8-23(14(25)11-9-29-16(21-11)28-2)6-4-12(10)24(22-13)7-5-17(18,19)20/h9H,3-8H2,1-2H3
• InChIKey: AVOCSUMIVHEYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-(3,3,3-trifluoropropyl)-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): 2.7134557
• LogD (pH = 7.4): 2.713456
• Log P: 2.713456
• 摩尔折射率: 115.1157 cm^3
• 极化性: 38.3676 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: 2.43
• LOG S: -6.33
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4