2-chloro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)benzamide

• ChemBase编号: 723341
• 分子式: C15H16ClF3N4O
• 平均质量: 360.7619496
• 单一同位素质量: 360.09647349
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)C
• Canonical SMILES: CN(C(=O)c1cc(ccc1Cl)C(F)(F)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H16ClF3N4O/c1-9(2)23-8-20-21-13(23)7-22(3)14(24)11-6-10(15(17,18)19)4-5-12(11)16/h4-6,8-9H,7H2,1-3H3
• InChIKey: DAZKUTHXCJHLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.468796
• LogD (pH = 7.4): 2.4689069
• Log P: 2.4689083
• 摩尔折射率: 86.883 cm^3
• 极化性: 30.97678 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5