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

• ChemBase编号: 783477
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(ncn1)CCCNC(=O)C)Cc1cc(ccc1)C
• Canonical SMILES: CC(=O)NCCCc1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C15H20N4O/c1-12-5-3-6-14(9-12)10-19-15(17-11-18-19)7-4-8-16-13(2)20/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,20)
• InChIKey: BLHRCRHGMUATSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4958438
• LogD (pH = 7.4): 1.495935
• Log P: 1.4959362
• 摩尔折射率: 90.4879 cm^3
• 极化性: 29.786549 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6