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

• ChemBase编号: 413789
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c12nc(sc1c(nn2C)C)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4OS/c1-8-10-11(15(2)14-8)13-12(18-10)16-5-3-4-9(6-16)7-17/h9,17H,3-7H2,1-2H3
• InChIKey: MBBHNEQVXQURBM-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}piperidin-3-yl)methanol
• IUPAC传统名: (1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• 极化性: 27.393166 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.430653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.296131
• LogD (pH = 7.4): 1.2962246
• Log P: 1.2962258
• 摩尔折射率: 83.1711 cm^3

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.72