3-methyl-4-[(2-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 591536
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1(c(=O)[nH]nc1C)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cn1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O/c1-8-5-3-4-6-10(8)7-14-9(2)12-13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15)
• InChIKey: YCLJAZPGVSLYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(2-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-methyl-4-[(2-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-methyl-4-(2-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.51609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9017082
• LogD (pH = 7.4): 1.9014049
• Log P: 1.9017122
• 摩尔折射率: 57.7161 cm^3
• 极化性: 21.799458 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.62
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2