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

• ChemBase编号: 317847
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4OS/c1-8-10-11(15(2)14-8)13-12(18-10)16-6-3-4-9(16)5-7-17/h9,17H,3-7H2,1-2H3
• InChIKey: NGIDLCBOIPKYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3113394
• LogD (pH = 7.4): 1.3114299
• Log P: 1.3114309
• 摩尔折射率: 83.0965 cm^3
• 极化性: 27.393232 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.7
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3