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

• ChemBase编号: 472832
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1(c(nc(n1)C)COCC(=O)N)Cc1cc(ccc1)C
• Canonical SMILES: NC(=O)COCc1nc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-4-3-5-12(6-10)7-18-14(16-11(2)17-18)9-20-8-13(15)19/h3-6H,7-9H2,1-2H3,(H2,15,19)
• InChIKey: XQTXUBDCBPABRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1214846
• LogD (pH = 7.4): 1.1215038
• Log P: 1.1215041
• 摩尔折射率: 87.2146 cm^3
• 极化性: 28.576366 Å^3
• 极化表面积: 83.03 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: 1
• Log P: 0.89
• LOG S: -1.96
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6