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

• ChemBase编号: 821915
• 分子式: C11H13N3O2
• 平均质量: 219.23982
• 单一同位素质量: 219.10077667
• SMILES: n1(c(=O)[nH]nc1C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O2/c1-7-6-9(16-3)4-5-10(7)14-8(2)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
• InChIKey: BCHAKNKASHIIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6774977
• LogD (pH = 7.4): 1.675268
• Log P: 1.6775262
• 摩尔折射率: 59.3443 cm^3
• 极化性: 22.48181 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2