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

• ChemBase编号: 602336
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c1(nc(n(n1)CCO)CSc1sc(nn1)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CSc1nnc(s1)C)C(c1ccccc1)O
• InChI: InChI=1S/C15H17N5O2S2/c1-10-17-18-15(24-10)23-9-12-16-14(19-20(12)7-8-21)13(22)11-5-3-2-4-6-11/h2-6,13,21-22H,7-9H2,1H3
• InChIKey: CPPCZPAHRDHPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.377169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.221752
• LogD (pH = 7.4): 1.2217538
• Log P: 1.2217585
• 摩尔折射率: 107.2036 cm^3
• 极化性: 35.78881 Å^3
• 极化表面积: 96.95 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: 2
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 7