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

• ChemBase编号: 579693
• 分子式: C19H15F3N4O
• 平均质量: 372.3438096
• 单一同位素质量: 372.11979578
• SMILES: c12c(nn(c2)Cc2ccccc2)NC(=O)CC1c1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C1Nc2nn(cc2C(C1)c1ccc(nc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H15F3N4O/c20-19(21,22)16-7-6-13(9-23-16)14-8-17(27)24-18-15(14)11-26(25-18)10-12-4-2-1-3-5-12/h1-7,9,11,14H,8,10H2,(H,24,25,27)
• InChIKey: YCIZJRRMOHRJDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7302294
• LogD (pH = 7.4): 3.7302256
• Log P: 3.730259
• 摩尔折射率: 106.1038 cm^3
• 极化性: 34.25852 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3