4-{[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 827472
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)n2c3c1cccc3CCC2)c1occc1
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(n[nH]3)c2ccco2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C23H22N4O2/c28-21-12-16(17-6-1-4-15-5-2-9-27(21)23(15)17)13-26-10-8-19-18(14-26)22(25-24-19)20-7-3-11-29-20/h1,3-4,6-7,11-12H,2,5,8-10,13-14H2,(H,24,25)
• InChIKey: MGAUWBVUQPATTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[3-(2-furyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 12.826569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4617391
• LogD (pH = 7.4): 2.1279962
• Log P: 2.5262032
• 摩尔折射率: 112.8418 cm^3
• 极化性: 43.258724 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 3