N-{1-[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butyl}acetamide

• ChemBase编号: 605977
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(n(nc(n1)C)c1cc(Cl)ccc1)C(NC(=O)C)CCC
• Canonical SMILES: CCCC(c1nc(nn1c1cccc(c1)Cl)C)NC(=O)C
• InChI: InChI=1S/C15H19ClN4O/c1-4-6-14(18-11(3)21)15-17-10(2)19-20(15)13-8-5-7-12(16)9-13/h5,7-9,14H,4,6H2,1-3H3,(H,18,21)
• InChIKey: OVIKERDNAINHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.369631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0147073
• LogD (pH = 7.4): 3.0147166
• Log P: 3.014721
• 摩尔折射率: 83.8861 cm^3
• 极化性: 32.410408 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5