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

• ChemBase编号: 627701
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(n1)C)Cc1cc(ccc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1nc(nn1Cc1cccc(c1)C)C)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-11(2)16(19-14(5)22)17-18-13(4)20-21(17)10-15-8-6-7-12(3)9-15/h6-9,11,16H,10H2,1-5H3,(H,19,22)
• InChIKey: QYJBMMJWKJRPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9852362
• LogD (pH = 7.4): 2.9852653
• Log P: 2.9852662
• 摩尔折射率: 99.1474 cm^3
• 极化性: 33.387924 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: 2.03
• LOG S: -3.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5