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

• ChemBase编号: 859298
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(c(nn1C1CCCCC1)O)C(c1oc(c3n[nH]cc3)cc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C19H21N5O3/c25-16-10-12(14-6-7-15(27-14)13-8-9-20-22-13)17-18(21-16)24(23-19(17)26)11-4-2-1-3-5-11/h6-9,11-12H,1-5,10H2,(H,20,22)(H,21,25)(H,23,26)
• InChIKey: FGJNKMQRNYWVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.603592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7809594
• LogD (pH = 7.4): 2.5790753
• Log P: 2.7843094
• 摩尔折射率: 111.0918 cm^3
• 极化性: 38.219837 Å^3
• 极化表面积: 108.97 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: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -4.88
• 极化表面积: 108.97 Å^2
• 可自由旋转的化学键: 3