2-chloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 433324
• 分子式: C12H10ClF3N4O2
• 平均质量: 334.6816096
• 单一同位素质量: 334.04443792
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)C
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H10ClF3N4O2/c1-5(9-18-11(22)20-19-9)17-10(21)7-4-6(12(14,15)16)2-3-8(7)13/h2-5H,1H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: MPNQSQLHGAJCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.404602
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2347202
• LogD (pH = 7.4): 1.9721173
• Log P: 2.23969
• 摩尔折射率: 71.912 cm^3
• 极化性: 26.27216 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.4
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4