3-(furan-2-yl)-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 762278
• 分子式: C17H14N6O3S
• 平均质量: 382.39646
• 单一同位素质量: 382.08480934
• SMILES: c12c(NC(=O)CC2c2oc(Sc3n(cnn3)C)cc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2ccc(o2)Sc2nncn2C)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C17H14N6O3S/c1-23-8-18-22-17(23)27-13-5-4-10(26-13)9-7-12(24)19-16-14(9)15(20-21-16)11-3-2-6-25-11/h2-6,8-9H,7H2,1H3,(H2,19,20,21,24)
• InChIKey: APTFAYMUTCERQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.474369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5134596
• LogD (pH = 7.4): 1.5100214
• Log P: 1.513577
• 摩尔折射率: 100.8716 cm^3
• 极化性: 37.83369 Å^3
• 极化表面积: 114.77 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 4