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

• ChemBase编号: 423212
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(c(cc1)C)Cl)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(c(c1)Cl)C)CC(=O)N)O
• InChI: InChI=1S/C15H19ClN4O2/c1-3-11(21)8-20-15(18-14(19-20)7-13(17)22)10-5-4-9(2)12(16)6-10/h4-6,11,21H,3,7-8H2,1-2H3,(H2,17,22)
• InChIKey: FPRZFZQHANEZJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5527744
• LogD (pH = 7.4): 2.5527978
• Log P: 2.5527983
• 摩尔折射率: 107.1089 cm^3
• 极化性: 32.975403 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.29
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6