1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 758073
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-13-17-18(22(2)21-13)20-19(25-17)23-10-8-15(9-11-23)16(24)12-14-6-4-3-5-7-14/h3-7,15-16,24H,8-12H2,1-2H3
• InChIKey: ZXMOXYMOESISIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3274753
• LogD (pH = 7.4): 3.3275692
• Log P: 3.3275704
• 摩尔折射率: 112.3077 cm^3
• 极化性: 38.72047 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4