4-(5-chloro-2-methylphenyl)-3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 589410
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)c1cc(ccc1C)Cl
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C16H14ClN3O3/c1-9-3-5-11(17)8-12(9)20-15(18-19-16(20)22)10-4-6-13(21)14(7-10)23-2/h3-8,21H,1-2H3,(H,19,22)
• InChIKey: ADSMCBBCKSWOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8320494
• LogD (pH = 7.4): 3.8218722
• Log P: 3.83218
• 摩尔折射率: 86.8005 cm^3
• 极化性: 32.71804 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.05
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3