2-hydroxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 780589
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)C
• Canonical SMILES: OC(C(=O)N(Cc1nncn1C(C)C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-10(2)23-9-20-21-13(23)8-22(3)15(25)14(24)11-4-6-12(7-5-11)16(17,18)19/h4-7,9-10,14,24H,8H2,1-3H3
• InChIKey: PGIOFIWPVSYAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.416831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1297582
• LogD (pH = 7.4): 1.1298649
• Log P: 1.1298705
• 摩尔折射率: 87.4678 cm^3
• 极化性: 31.692581 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5