2-{3-[(3-chlorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 668413
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)c1ccc(cc1)CO)CC(=O)O
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1CC(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClN3O3/c19-15-3-1-2-13(8-15)9-16-20-18(22(21-16)10-17(24)25)14-6-4-12(11-23)5-7-14/h1-8,23H,9-11H2,(H,24,25)
• InChIKey: TVLDDVGAHFPNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-5-[4-(hydroxymethyl)phenyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(3-chlorobenzyl)-5-[4-(hydroxymethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.73673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.605006
• LogD (pH = 7.4): 0.046426926
• Log P: 3.3726697
• 摩尔折射率: 116.2887 cm^3
• 极化性: 36.408318 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.69
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6