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

• ChemBase编号: 442788
• 分子式: C15H17ClN6OS
• 平均质量: 364.85308
• 单一同位素质量: 364.08730787
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CCO)CSc1n(cnn1)C
• Canonical SMILES: OCCn1nc(nc1CSc1nncn1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H17ClN6OS/c1-21-10-17-19-15(21)24-9-14-18-13(20-22(14)5-6-23)8-11-3-2-4-12(16)7-11/h2-4,7,10,23H,5-6,8-9H2,1H3
• InChIKey: BKAGRTSLIISRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7250744
• Log P: 1.7250763
• 摩尔折射率: 108.966 cm^3
• 极化性: 35.964867 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
• Acid pKa: 15.385323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7249218

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.34
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1