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

• ChemBase编号: 374970
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12c(NC(=O)CC2C2CCCC2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(C2CCCC2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C15H17N3O2/c19-12-8-10(9-4-1-2-5-9)13-14(11-6-3-7-20-11)17-18-15(13)16-12/h3,6-7,9-10H,1-2,4-5,8H2,(H2,16,17,18,19)
• InChIKey: DNFJLJMUXDXMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4473898
• LogD (pH = 7.4): 2.444317
• Log P: 2.4474344
• 摩尔折射率: 75.3797 cm^3
• 极化性: 29.434544 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.1
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2