4-(4-chlorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 838319
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1c(n(nc1)C)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCc1ncnn1C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN4O/c1-20-14(18-11-19-20)9-10-17-15(21)4-2-3-12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,17,21)
• InChIKey: OZPCQCNOWFIRRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2967997
• LogD (pH = 7.4): 2.296901
• Log P: 2.2969022
• 摩尔折射率: 94.8078 cm^3
• 极化性: 31.747509 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7