4-(3,4-dimethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 478988
• 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)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O/c1-7-4-5-10(6-8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
• InChIKey: UODUJHLKMGCNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3485904
• LogD (pH = 7.4): 2.3463628
• Log P: 2.348619
• 摩尔折射率: 57.9223 cm^3
• 极化性: 21.70843 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.03
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1