2-{5-[(2-chlorophenyl)(hydroxy)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 583040
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(nc(nn1CCO)c1cnccc1)C(c1c(Cl)cccc1)O
• Canonical SMILES: OCCn1nc(nc1C(c1ccccc1Cl)O)c1cccnc1
• InChI: InChI=1S/C16H15ClN4O2/c17-13-6-2-1-5-12(13)14(23)16-19-15(20-21(16)8-9-22)11-4-3-7-18-10-11/h1-7,10,14,22-23H,8-9H2
• InChIKey: NJMPENUWZLMTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-chlorophenyl)(hydroxy)methyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-chlorophenyl)(hydroxy)methyl]-3-(pyridin-3-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(2-chlorophenyl)(hydroxy)methyl]-3-pyridin-3-yl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.479906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9663413
• LogD (pH = 7.4): 1.9729894
• Log P: 1.9730786
• 摩尔折射率: 108.9876 cm^3
• 极化性: 33.791676 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5