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

• ChemBase编号: 431795
• 分子式: C16H17F3N4O3S
• 平均质量: 402.3913896
• 单一同位素质量: 402.09734608
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cncs1)CCC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3S/c1-2-26-15(25)13-10-8-22(14(24)12-7-20-9-27-12)5-3-11(10)23(21-13)6-4-16(17,18)19/h7,9H,2-6,8H2,1H3
• InChIKey: NTQYOGLDBNVNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-thiazole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1,3-thiazole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-thiazol-5-ylcarbonyl)-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): 1.1246612
• LogD (pH = 7.4): 1.1246722
• Log P: 1.1246723
• 摩尔折射率: 103.0396 cm^3
• 极化性: 33.510807 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.73
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4