2-[5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 461839
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1cc2nc(sc2cc1)C
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)nc(s2)C)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N5OS/c1-13-20-16-12-15(3-4-17(16)26-13)19-21-18(22-24(19)9-10-25)11-14-5-7-23(2)8-6-14/h3-4,12,14,25H,5-11H2,1-2H3
• InChIKey: GQAQQFKMBIAULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75567317
• LogD (pH = 7.4): 0.9310674
• Log P: 2.4613395
• 摩尔折射率: 125.9666 cm^3
• 极化性: 41.405838 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.26
• LOG S: -2.83
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5