2-(5-{[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 791896
• 分子式: C12H10ClF3N4O3
• 平均质量: 350.6810096
• 单一同位素质量: 350.03935254
• SMILES: c1(cn(c(=O)c(c1)Cl)Cc1n(nc(n1)C)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1cc(cc(c1=O)Cl)C(F)(F)F)C
• InChI: InChI=1S/C12H10ClF3N4O3/c1-6-17-9(20(18-6)5-10(21)22)4-19-3-7(12(14,15)16)2-8(13)11(19)23/h2-3H,4-5H2,1H3,(H,21,22)
• InChIKey: SVSZYMFFKKGDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl}-3-methyl-1,2,4-triazol-1-yl)acetic acid
• 别名: (5-{[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5652397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6098142
• LogD (pH = 7.4): -2.0466456
• Log P: 1.1519358
• 摩尔折射率: 85.6739 cm^3
• 极化性: 26.780075 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5