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

• ChemBase编号: 826358
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H19ClN4OS/c1-11-14-15(21(2)20-11)19-16(24-14)22-9-7-17(23,8-10-22)12-3-5-13(18)6-4-12/h3-6,23H,7-10H2,1-2H3
• InChIKey: UORGREZIFJBSRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0462599
• LogD (pH = 7.4): 3.0463536
• Log P: 3.0463548
• 摩尔折射率: 107.7589 cm^3
• 极化性: 37.001904 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.26
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2