3-cyclopropyl-4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 769122
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2/C(=C/c1occc1)/C
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C17H19N3O2/c1-10(8-12-4-3-7-22-12)13-9-14(21)18-17-15(13)16(11-5-6-11)19-20(17)2/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,18,21)/b10-8+
• InChIKey: LSLWIZBFRVBUDP-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.268015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2790182
• LogD (pH = 7.4): 2.279279
• Log P: 2.279283
• 摩尔折射率: 95.9684 cm^3
• 极化性: 31.431925 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.11
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3