2-{5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 727192
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c(CN(c3nc(nc(n4nccc4)c3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C15H17N7O/c1-11-18-14(7-15(19-11)22-4-2-3-16-22)20-9-12-8-17-21(5-6-23)13(12)10-20/h2-4,7-8,23H,5-6,9-10H2,1H3
• InChIKey: CDDWHUMKRKGWNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0778407
• LogD (pH = 7.4): 0.9528192
• Log P: 1.0140179
• 摩尔折射率: 99.0044 cm^3
• 极化性: 31.461102 Å^3
• 极化表面积: 84.89 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.82
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4