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

• ChemBase编号: 463496
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(cnn1Cc1cc(F)ccc1)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(nc2)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-13-8-14(2)25(24-13)7-6-16-10-19(27)23-20-18(16)11-22-26(20)12-15-4-3-5-17(21)9-15/h3-5,8-9,11,16H,6-7,10,12H2,1-2H3,(H,23,27)
• InChIKey: KNTZAJQJUGTUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4433572
• LogD (pH = 7.4): 2.4464288
• Log P: 2.4464686
• 摩尔折射率: 124.6912 cm^3
• 极化性: 37.696594 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5