2-(dimethyl-1,3-thiazol-5-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one

• ChemBase编号: 834289
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c12c(CN(C(=O)Cc3sc(nc3C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9-13(21-10(2)16-9)5-14(20)17-7-11-6-15-18(3-4-19)12(11)8-17/h6,19H,3-5,7-8H2,1-2H3
• InChIKey: CSXBOZQGPLTMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• 别名: 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5714008
• LogD (pH = 7.4): -0.56949407
• Log P: -0.5694697
• 摩尔折射率: 91.2463 cm^3
• 极化性: 30.165575 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.34
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4