2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 865007
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: OCCn1cc(c(n1)C)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H20N4OS2/c1-12-13(9-20(18-12)5-6-21)8-19(2)10-14-11-23-16(17-14)15-4-3-7-22-15/h3-4,7,9,11,21H,5-6,8,10H2,1-2H3
• InChIKey: HKJCKCHMDMJVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrazol-1-yl)ethanol
• 别名: 2-{3-methyl-4-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0995507
• LogD (pH = 7.4): 2.0090086
• Log P: 2.050427
• 摩尔折射率: 115.6782 cm^3
• 极化性: 36.497257 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.65
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7