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

• ChemBase编号: 862988
• 分子式: C13H14Cl2N4O
• 平均质量: 313.18246
• 单一同位素质量: 312.05446645
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCc1ncnn1C
• InChI: InChI=1S/C13H14Cl2N4O/c1-8-10(14)5-9(6-11(8)15)13(20)16-4-3-12-17-7-18-19(12)2/h5-7H,3-4H2,1-2H3,(H,16,20)
• InChIKey: DHPJLLDMIQQOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.544963
• LogD (pH = 7.4): 2.5450642
• Log P: 2.5450656
• 摩尔折射率: 91.4004 cm^3
• 极化性: 29.729343 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: 2.51
• LOG S: -3.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4