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

• ChemBase编号: 365650
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c(CN(c3cc(n4ncc(c4)C)ncn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C15H17N7O/c1-11-5-18-22(7-11)15-4-14(16-10-17-15)20-8-12-6-19-21(2-3-23)13(12)9-20/h4-7,10,23H,2-3,8-9H2,1H3
• InChIKey: ZRYRNVPBTOGFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(4-methyl-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-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[6-(4-methyl-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): 0.7417216
• LogD (pH = 7.4): 1.0729336
• Log P: 1.0793939
• 摩尔折射率: 99.4212 cm^3
• 极化性: 31.460707 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: 0.14
• LOG S: -2.9
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4