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

• ChemBase编号: 848102
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1c(nn(c1c1ncsc1)CCO)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1c1cscn1)C(c1ccccc1)O
• InChI: InChI=1S/C14H14N4O2S/c19-7-6-18-14(11-8-21-9-15-11)16-13(17-18)12(20)10-4-2-1-3-5-10/h1-5,8-9,12,19-20H,6-7H2
• InChIKey: NVLWZUAKKXYQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5840738
• LogD (pH = 7.4): 1.5840784
• Log P: 1.5840832
• 摩尔折射率: 101.0503 cm^3
• 极化性: 30.614971 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.71
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5