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

• ChemBase编号: 830357
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(c(n[nH]2)c2cnccc2)C(CC(=O)N1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C19H18N4O/c24-16-11-14(9-8-13-5-2-1-3-6-13)17-18(22-23-19(17)21-16)15-7-4-10-20-12-15/h1-7,10,12,14H,8-9,11H2,(H2,21,22,23,24)
• InChIKey: VIWRXXQCXBWXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-phenylethyl)-3-(pyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-phenylethyl)-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: 9.891493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0179071
• LogD (pH = 7.4): 3.0338674
• Log P: 3.0354576
• 摩尔折射率: 93.5795 cm^3
• 极化性: 36.402145 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4