1-[(2-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 697612
• 分子式: C21H17FN6
• 平均质量: 372.3982832
• 单一同位素质量: 372.14987279
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H17FN6/c22-17-7-3-5-15(11-17)13-28-21-19(12-24-28)25-20(26-21)18-8-2-1-6-16(18)14-27-10-4-9-23-27/h1-12H,13-14H2,(H,25,26)
• InChIKey: KKKRMCJCZZWYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]pyrazole
• 别名: 1-(3-fluorobenzyl)-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.7172565
• LogD (pH = 7.4): 3.737028
• Log P: 3.7426553
• 摩尔折射率: 137.5206 cm^3
• 极化性: 40.216217 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.253521
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 4.01
• LOG S: -5.34
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1