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

• ChemBase编号: 469114
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H25N5OS/c1-11-14-15(19(2)18-11)17-16(23-14)21-9-7-20(8-10-21)12-5-3-4-6-13(12)22/h12-13,22H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: FFMAOLCCQWERCV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44117373
• LogD (pH = 7.4): 1.3253275
• Log P: 2.0474951
• 摩尔折射率: 103.1534 cm^3
• 极化性: 35.543606 Å^3
• 极化表面积: 57.42 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: 1.4
• LOG S: -1.83
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2