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

• ChemBase编号: 763728
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(C(c3c(n[nH]c3)c3ccc(cc3)F)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1c[nH]nc1c1ccc(cc1)F)CC
• InChI: InChI=1S/C20H22FN5O/c1-3-14(4-2)26-20-17(11-23-26)15(9-18(27)24-20)16-10-22-25-19(16)12-5-7-13(21)8-6-12/h5-8,10-11,14-15H,3-4,9H2,1-2H3,(H,22,25)(H,24,27)
• InChIKey: ZCFOZZQMCVTHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7528014
• LogD (pH = 7.4): 3.7529795
• Log P: 3.7529824
• 摩尔折射率: 113.8696 cm^3
• 极化性: 39.252365 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.55
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5