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

• ChemBase编号: 567686
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(o2)Sc2nncn2C)c2c(N1)n(C)nc2C(C)C
• InChI: InChI=1S/C17H20N6O2S/c1-9(2)15-14-10(7-12(24)19-16(14)23(4)21-15)11-5-6-13(25-11)26-17-20-18-8-22(17)3/h5-6,8-10H,7H2,1-4H3,(H,19,24)
• InChIKey: CEVGHOSJHNQQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-1-methyl-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: 13.249082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9184656
• LogD (pH = 7.4): 1.918818
• Log P: 1.918823
• 摩尔折射率: 112.7254 cm^3
• 极化性: 37.219143 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.76
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4