N-{3-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase编号: 539412
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1(c(nc(n1)C)CCCNC(=O)C)c1c(cc(cc1)Cl)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C15H19ClN4O/c1-10-9-13(16)6-7-14(10)20-15(18-11(2)19-20)5-4-8-17-12(3)21/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
• InChIKey: ANGBGUITURKRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541629
• LogD (pH = 7.4): 2.5416634
• Log P: 2.541664
• 摩尔折射率: 84.7628 cm^3
• 极化性: 32.32418 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: 2.22
• LOG S: -3.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5