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

• ChemBase编号: 346893
• 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)Cc1ccc(cc1)O)Cc1ccc(Cl)cc1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN3O2/c17-13-5-1-12(2-6-13)10-20-15(18-19-16(20)22)9-11-3-7-14(21)8-4-11/h1-8,21H,9-10H2,(H,19,22)
• InChIKey: VWRIWCNZSXHDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5230627
• LogD (pH = 7.4): 3.5193627
• Log P: 3.52311
• 摩尔折射率: 84.1825 cm^3
• 极化性: 32.11362 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.05
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4