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

• ChemBase编号: 480970
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: n1c(n(nc1Cc1ccc(cc1)OC)CCO)CSc1nc(cs1)C
• Canonical SMILES: OCCn1nc(nc1CSc1scc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H20N4O2S2/c1-12-10-24-17(18-12)25-11-16-19-15(20-21(16)7-8-22)9-13-3-5-14(23-2)6-4-13/h3-6,10,22H,7-9,11H2,1-2H3
• InChIKey: MAQUKUPRGVXGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7815201
• LogD (pH = 7.4): 2.7815895
• Log P: 2.7815902
• 摩尔折射率: 112.3566 cm^3
• 极化性: 38.425865 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8