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

• ChemBase编号: 767850
• 分子式: C15H16ClN5O2S
• 平均质量: 365.83784
• 单一同位素质量: 365.07132346
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CCO)CSc1oc(nn1)C
• Canonical SMILES: OCCn1nc(nc1CSc1nnc(o1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClN5O2S/c1-10-18-19-15(23-10)24-9-14-17-13(20-21(14)5-6-22)8-11-3-2-4-12(16)7-11/h2-4,7,22H,5-6,8-9H2,1H3
• InChIKey: NKGYBHUQVIDWAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.883394
• LogD (pH = 7.4): 1.8834226
• Log P: 1.883423
• 摩尔折射率: 106.2646 cm^3
• 极化性: 35.192863 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 7