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

• ChemBase编号: 725860
• 分子式: C19H14FN7
• 平均质量: 359.3597632
• 单一同位素质量: 359.1294717
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)F)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C19H14FN7/c20-14-3-1-13(2-4-14)17-15(9-22-26-17)18-24-16-10-23-27(19(16)25-18)11-12-5-7-21-8-6-12/h1-10H,11H2,(H,22,26)(H,24,25)
• InChIKey: XHPHHSIQSVEYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.677972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5451376
• LogD (pH = 7.4): 2.6877909
• Log P: 2.7099094
• 摩尔折射率: 120.2993 cm^3
• 极化性: 38.92301 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 2.7
• LOG S: -2.82
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5