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

• ChemBase编号: 545515
• 分子式: C16H14ClN3O2
• 平均质量: 315.75426
• 单一同位素质量: 315.07745438
• SMILES: n1(c(n[nH]c1=O)c1c(OC)cccc1)c1cc(ccc1C)Cl
• Canonical SMILES: COc1ccccc1c1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C16H14ClN3O2/c1-10-7-8-11(17)9-13(10)20-15(18-19-16(20)21)12-5-3-4-6-14(12)22-2/h3-9H,1-2H3,(H,19,21)
• InChIKey: YYHLJCOZJMYCFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.135672
• LogD (pH = 7.4): 4.12999
• Log P: 4.1357455
• 摩尔折射率: 84.8196 cm^3
• 极化性: 32.08096 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.09
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3