2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 746882
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(c2n3c(nc2C)scc3)nc(nn1CCO)C1CCOCC1
• Canonical SMILES: OCCn1nc(nc1c1c(C)nc2n1ccs2)C1CCOCC1
• InChI: InChI=1S/C15H19N5O2S/c1-10-12(19-5-9-23-15(19)16-10)14-17-13(18-20(14)4-6-21)11-2-7-22-8-3-11/h5,9,11,21H,2-4,6-8H2,1H3
• InChIKey: NGHSDMWEZWQAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-3-(oxan-4-yl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-[5-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.38312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8303858
• LogD (pH = 7.4): 0.83242613
• Log P: 0.83245224
• 摩尔折射率: 120.8279 cm^3
• 极化性: 33.311558 Å^3
• 极化表面积: 77.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 77.47 Å^2
• 可自由旋转的化学键: 4