3-chloro-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 700138
• 分子式: C10H8ClF3N4O
• 平均质量: 292.6449296
• 单一同位素质量: 292.03387324
• SMILES: n1(c(c2cc(c(=O)[nH]c2)Cl)nc(n1)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)CC(F)(F)F
• InChI: InChI=1S/C10H8ClF3N4O/c1-5-16-8(18(17-5)4-10(12,13)14)6-2-7(11)9(19)15-3-6/h2-3H,4H2,1H3,(H,15,19)
• InChIKey: PEVHSFFLFMTCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1071765
• LogD (pH = 7.4): 2.1056113
• Log P: 2.1071994
• 摩尔折射率: 74.8428 cm^3
• 极化性: 22.421095 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.9
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3