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

• ChemBase编号: 508438
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C16H19N5OS/c1-11-13-14(20(2)19-11)18-15(23-13)21-8-5-16(22,6-9-21)12-4-3-7-17-10-12/h3-4,7,10,22H,5-6,8-9H2,1-2H3
• InChIKey: ZJVLWRPAJWHOES-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-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1700624
• LogD (pH = 7.4): 1.223895
• Log P: 1.2246377
• 摩尔折射率: 100.7972 cm^3
• 极化性: 34.22977 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2