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

• ChemBase编号: 857001
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)n2cncn2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C21H18N6O/c1-26-21-19(20(25-26)15-5-3-2-4-6-15)17(11-18(28)24-21)14-7-9-16(10-8-14)27-13-22-12-23-27/h2-10,12-13,17H,11H2,1H3,(H,24,28)
• InChIKey: YLDXZTNFBKGVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8868108
• LogD (pH = 7.4): 2.8869648
• Log P: 2.8869674
• 摩尔折射率: 119.2862 cm^3
• 极化性: 41.6336 Å^3
• 极化表面积: 77.63 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: 2.8
• LOG S: -4.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3