N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 489614
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: n1(c2cc(C(=O)NCC(c3c(C(F)(F)F)cccc3)O)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)15-7-2-1-6-14(15)16(26)9-22-17(27)12-4-3-5-13(8-12)25-10-23-24-11-25/h1-8,10-11,16,26H,9H2,(H,22,27)
• InChIKey: DDLCRKWDTYLVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.874819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8221258
• LogD (pH = 7.4): 1.8222598
• Log P: 1.8222617
• 摩尔折射率: 104.7465 cm^3
• 极化性: 34.358505 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6