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

• ChemBase编号: 422138
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1n(ncc1)c1ccccc1
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1ccnn1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H18N6O/c1-26-21-19(20(25-26)14-6-5-10-22-13-14)16(12-18(28)24-21)17-9-11-23-27(17)15-7-3-2-4-8-15/h2-11,13,16H,12H2,1H3,(H,24,28)
• InChIKey: GUHFSHUUKYVSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.180507
• LogD (pH = 7.4): 2.1976376
• Log P: 2.1978621
• 摩尔折射率: 117.9097 cm^3
• 极化性: 41.624653 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: 1.99
• LOG S: -3.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3