N-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 389845
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: n1(c(nnc1)CCC(=O)NCCc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N4O/c1-20-9-18-19-13(20)4-5-14(21)17-7-6-10-2-3-11(15)8-12(10)16/h2-3,8-9H,4-7H2,1H3,(H,17,21)
• InChIKey: NUTKAMNQHYKUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7037109
• LogD (pH = 7.4): 1.7038826
• Log P: 1.7038848
• 摩尔折射率: 85.1558 cm^3
• 极化性: 31.841978 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6