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

• ChemBase编号: 858841
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c12c(NC(=O)CC1c1oc(c3c(F)cccc3)cc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C18H16FN3O2/c1-2-22-18-13(10-20-22)12(9-17(23)21-18)16-8-7-15(24-16)11-5-3-4-6-14(11)19/h3-8,10,12H,2,9H2,1H3,(H,21,23)
• InChIKey: HNKXJZDOTVUQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.21
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 99.4328 cm^3
• 极化性: 33.803635 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.24691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.503572
• LogD (pH = 7.4): 2.503621
• Log P: 2.5036223