4-(3,4-dichlorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 578688
• 分子式: C15H11Cl2N3O2
• 平均质量: 336.17274
• 单一同位素质量: 335.02283197
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H11Cl2N3O2/c16-12-6-3-10(8-13(12)17)20-14(18-19-15(20)22)7-9-1-4-11(21)5-2-9/h1-6,8,21H,7H2,(H,19,22)
• InChIKey: WKRASFJFKAESKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dichlorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dichlorophenyl)-5-[(4-hydroxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dichlorophenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.258197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.060567
• LogD (pH = 7.4): 4.054854
• Log P: 4.06064
• 摩尔折射率: 84.1523 cm^3
• 极化性: 32.214237 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 4.23
• LOG S: -4.69
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3