3,5-dichloro-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-methylbenzamide

• ChemBase编号: 553777
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: n1c(n(nc1C)CCNC(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: Cc1nc(n(n1)CCNC(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C14H16Cl2N4O/c1-8-12(15)6-11(7-13(8)16)14(21)17-4-5-20-10(3)18-9(2)19-20/h6-7H,4-5H2,1-3H3,(H,17,21)
• InChIKey: RWZLXIGOUQSRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-methylbenzamide
• IUPAC传统名: 3,5-dichloro-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzamide
• 别名: 3,5-dichloro-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.443347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.828403
• LogD (pH = 7.4): 2.8293178
• Log P: 2.8293295
• 摩尔折射率: 95.9155 cm^3
• 极化性: 31.481958 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4