2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 562328
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: n1c(n(nc1Cc1c(Cl)cccc1Cl)CCO)C1CCC1
• Canonical SMILES: OCCn1nc(nc1C1CCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H17Cl2N3O/c16-12-5-2-6-13(17)11(12)9-14-18-15(10-3-1-4-10)20(19-14)7-8-21/h2,5-6,10,21H,1,3-4,7-9H2
• InChIKey: NTNNAKHTKOOHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-cyclobutyl-3-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-cyclobutyl-3-(2,6-dichlorobenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7708645
• LogD (pH = 7.4): 3.7711408
• Log P: 3.7711442
• 摩尔折射率: 95.8246 cm^3
• 极化性: 32.183422 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.08
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5