1-cyclohexyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 563628
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(c(nn1C1CCCCC1)O)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-12-10-13(2)23(21-12)9-8-14-11-16(25)20-18-17(14)19(26)22-24(18)15-6-4-3-5-7-15/h10,14-15H,3-9,11H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: LEWBGJUNAIBCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-hydroxy-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-hydroxy-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-hydroxy-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 7.6644564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6634698
• LogD (pH = 7.4): 2.4857802
• Log P: 2.6694562
• 摩尔折射率: 123.1708 cm^3
• 极化性: 37.5302 Å^3
• 极化表面积: 84.97 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: 2
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4