3-({5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 483555
• 分子式: C21H18FN7
• 平均质量: 387.4129232
• 单一同位素质量: 387.16077183
• SMILES: c12nc(c3c(n(nc3C)c3ccc(cc3)F)C)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)c1nc2c([nH]1)cnn2Cc1cccnc1)C
• InChI: InChI=1S/C21H18FN7/c1-13-19(14(2)29(27-13)17-7-5-16(22)6-8-17)20-25-18-11-24-28(21(18)26-20)12-15-4-3-9-23-10-15/h3-11H,12H2,1-2H3,(H,25,26)
• InChIKey: VLKXAOKEQXCASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({5-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• 别名: 5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-(pyridin-3-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.787458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6404393
• LogD (pH = 7.4): 2.7718601
• Log P: 2.7893999
• 摩尔折射率: 129.9506 cm^3
• 极化性: 41.766743 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.44
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7