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

• ChemBase编号: 774521
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(C(c3c(nn(c3C)CC)C)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCn1nc(c(c1C)C1CC(=O)Nc2c1cnn2Cc1ccco1)C
• InChI: InChI=1S/C18H21N5O2/c1-4-22-12(3)17(11(2)21-22)14-8-16(24)20-18-15(14)9-19-23(18)10-13-6-5-7-25-13/h5-7,9,14H,4,8,10H2,1-3H3,(H,20,24)
• InChIKey: IULQLUVZKMNUQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3527423
• LogD (pH = 7.4): 1.3548843
• Log P: 1.3549123
• 摩尔折射率: 117.3829 cm^3
• 极化性: 34.908413 Å^3
• 极化表面积: 77.88 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: 1.17
• LOG S: -2.68
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 4