2-(5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 646101
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12nc(sc1c(nn2C)C)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C13H16N6OS/c1-8-11-12(17(2)16-8)15-13(21-11)18-6-9-5-14-19(3-4-20)10(9)7-18/h5,20H,3-4,6-7H2,1-2H3
• InChIKey: PPNBKZJUNXQRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6093327
• LogD (pH = 7.4): 0.6094666
• Log P: 0.6094683
• 摩尔折射率: 102.968 cm^3
• 极化性: 30.06325 Å^3
• 极化表面积: 72.0 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.4
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3