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

• ChemBase编号: 710759
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c12c(nn(c2)Cc2ccccc2)NC(=O)CC1c1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C1Nc2nn(cc2C(C1)c1c[nH]nc1c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C22H18FN5O/c23-16-8-6-15(7-9-16)21-18(11-24-26-21)17-10-20(29)25-22-19(17)13-28(27-22)12-14-4-2-1-3-5-14/h1-9,11,13,17H,10,12H2,(H,24,26)(H,25,27,29)
• InChIKey: WZLYWCVHZNSZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.164053
• LogD (pH = 7.4): 4.1641593
• Log P: 4.164194
• 摩尔折射率: 121.327 cm^3
• 极化性: 41.475178 Å^3
• 极化表面积: 75.6 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: 3.0
• LOG S: -4.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4