N-(4-chloro-3-methylphenyl)-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 324565
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: n1(c(nnc1)CCNCC(=O)Nc1cc(c(cc1)Cl)C)CC
• Canonical SMILES: CCn1cnnc1CCNCC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H20ClN5O/c1-3-21-10-18-20-14(21)6-7-17-9-15(22)19-12-4-5-13(16)11(2)8-12/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,19,22)
• InChIKey: ASMIHQPJNZCEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.475501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1988357
• LogD (pH = 7.4): 0.53248316
• Log P: 1.3730874
• 摩尔折射率: 90.3566 cm^3
• 极化性: 33.122574 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7