2-(2-chloro-4-fluorophenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 377452
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H18ClFN4O/c1-10(2)21-9-18-19-14(21)8-20(3)15(22)6-11-4-5-12(17)7-13(11)16/h4-5,7,9-10H,6,8H2,1-3H3
• InChIKey: ILQHPUQSXVLXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7138149
• LogD (pH = 7.4): 1.7139257
• Log P: 1.7139271
• 摩尔折射率: 85.1771 cm^3
• 极化性: 31.488718 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: 1.46
• LOG S: -2.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5