4-(3,4-dichlorophenyl)-3-(1-methoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 788781
• 分子式: C11H11Cl2N3O2
• 平均质量: 288.12994
• 单一同位素质量: 287.02283197
• SMILES: n1(c(n[nH]c1=O)C(OC)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COC(c1n[nH]c(=O)n1c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C11H11Cl2N3O2/c1-6(18-2)10-14-15-11(17)16(10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,15,17)
• InChIKey: WJFZRZYBXYXDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.749846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9242823
• LogD (pH = 7.4): 2.9069798
• Log P: 2.924508
• 摩尔折射率: 68.3968 cm^3
• 极化性: 26.460037 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3