1-[(3-fluorophenyl)methyl]-5-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 316709
• 分子式: C14H15FN4
• 平均质量: 258.2941032
• 单一同位素质量: 258.12807472
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)C(C)C
• InChI: InChI=1S/C14H15FN4/c1-9(2)13-17-12-7-16-19(14(12)18-13)8-10-4-3-5-11(15)6-10/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: CFTALWSVHZEYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-isopropyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(3-fluorobenzyl)-5-isopropyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.24647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7419302
• LogD (pH = 7.4): 2.928478
• Log P: 2.932139
• 摩尔折射率: 82.5451 cm^3
• 极化性: 27.239634 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.1
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3