1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 421538
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C15H20N6OS/c1-11-12-13(19(2)18-11)17-14(23-12)21-6-3-15(22,4-7-21)9-20-8-5-16-10-20/h5,8,10,22H,3-4,6-7,9H2,1-2H3
• InChIKey: QFZXQIQFNUNMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.094400644
• LogD (pH = 7.4): 0.55898535
• Log P: 0.6247639
• 摩尔折射率: 100.282 cm^3
• 极化性: 33.73803 Å^3
• 极化表面积: 72.0 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.2
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3