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

• ChemBase编号: 762938
• 分子式: C15H16Cl2N6O
• 平均质量: 367.23314
• 单一同位素质量: 366.07626452
• SMILES: n1c(n(nc1Cc1c(Cl)cccc1Cl)CCO)CCn1ncnc1
• Canonical SMILES: OCCn1nc(nc1CCn1cncn1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N6O/c16-12-2-1-3-13(17)11(12)8-14-20-15(23(21-14)6-7-24)4-5-22-10-18-9-19-22/h1-3,9-10,24H,4-8H2
• InChIKey: VHNBTVBPNRDCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0970318
• LogD (pH = 7.4): 2.0975482
• Log P: 2.097555
• 摩尔折射率: 116.1002 cm^3
• 极化性: 34.74342 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7