N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 320717
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)13-8-6-12(7-9-13)16(26)10-22-17(27)15-11-25(24-23-15)14-4-2-1-3-5-14/h1-9,11,16,26H,10H2,(H,22,27)
• InChIKey: ANTXWGVDBYQCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.600197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1103415
• LogD (pH = 7.4): 3.1103175
• Log P: 3.1103418
• 摩尔折射率: 92.9286 cm^3
• 极化性: 34.362225 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: 2.19
• LOG S: -3.81
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6