1-cyclopentyl-5-(4-fluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 384439
• 分子式: C15H15FN4
• 平均质量: 270.3048032
• 单一同位素质量: 270.12807472
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C15H15FN4/c16-11-7-5-10(6-8-11)14-18-13-9-17-20(15(13)19-14)12-3-1-2-4-12/h5-9,12H,1-4H2,(H,18,19)
• InChIKey: VXRVDURTJRNKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-(4-fluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-cyclopentyl-5-(4-fluorophenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-cyclopentyl-5-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.344211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.189173
• LogD (pH = 7.4): 3.2158341
• Log P: 3.220551
• 摩尔折射率: 95.8052 cm^3
• 极化性: 29.09735 Å^3
• 极化表面积: 46.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.7
• 极化表面积: 46.5 Å^2