2-[5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 754034
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)c(nc(s1)C)CC
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C14H18N4O2S/c1-3-11-13(21-9(2)16-11)14(20)17-7-10-6-15-18(4-5-19)12(10)8-17/h6,19H,3-5,7-8H2,1-2H3
• InChIKey: ULODMAOCAVOUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15077448
• LogD (pH = 7.4): 0.15089919
• Log P: 0.15090078
• 摩尔折射率: 91.8218 cm^3
• 极化性: 29.978006 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: -0.98
• LOG S: -1.91
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4