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

• ChemBase编号: 818492
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12n(nc(c1C(c1n(ncc1)c1ccccc1)CC(=O)N2)C)c1ncccc1
• Canonical SMILES: O=C1CC(c2ccnn2c2ccccc2)c2c(N1)n(nc2C)c1ccccn1
• InChI: InChI=1S/C21H18N6O/c1-14-20-16(17-10-12-23-26(17)15-7-3-2-4-8-15)13-19(28)24-21(20)27(25-14)18-9-5-6-11-22-18/h2-12,16H,13H2,1H3,(H,24,28)
• InChIKey: CTLVQHSZURHESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5483673
• LogD (pH = 7.4): 2.5485685
• Log P: 2.5485725
• 摩尔折射率: 107.5088 cm^3
• 极化性: 40.258766 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: 2.63
• LOG S: -4.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3