2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 527052
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCC1)c1cccc(c1C)Cl
• InChI: InChI=1S/C15H17ClN4O/c1-9-11(16)6-3-7-12(9)20-15(10-4-2-5-10)18-14(19-20)8-13(17)21/h3,6-7,10H,2,4-5,8H2,1H3,(H2,17,21)
• InChIKey: JWWOOHIFCMEKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.202523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2846458
• LogD (pH = 7.4): 3.2847116
• Log P: 3.2847123
• 摩尔折射率: 82.6714 cm^3
• 极化性: 31.611023 Å^3
• 极化表面积: 73.8 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: -3.57
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4