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

• ChemBase编号: 768893
• 分子式: C10H10ClN3O2
• 平均质量: 239.6583
• 单一同位素质量: 239.04615426
• SMILES: n1(c(=O)[nH]nc1C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C10H10ClN3O2/c1-6-12-13-10(15)14(6)7-3-4-9(16-2)8(11)5-7/h3-5H,1-2H3,(H,13,15)
• InChIKey: FPZGAUGZOALRHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.768121
• LogD (pH = 7.4): 1.7658927
• Log P: 1.7681495
• 摩尔折射率: 59.1079 cm^3
• 极化性: 22.66873 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: 2.34
• LOG S: -2.94
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2