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

• ChemBase编号: 696017
• 分子式: C13H14Cl2N4O
• 平均质量: 313.18246
• 单一同位素质量: 312.05446645
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NC(c1ncnn1C)C
• InChI: InChI=1S/C13H14Cl2N4O/c1-7-10(14)4-9(5-11(7)15)13(20)18-8(2)12-16-6-17-19(12)3/h4-6,8H,1-3H3,(H,18,20)
• InChIKey: BXAWCCZZYKESFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8767753
• LogD (pH = 7.4): 2.8768165
• Log P: 2.8768172
• 摩尔折射率: 91.1949 cm^3
• 极化性: 29.728163 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3