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

• ChemBase编号: 841798
• 分子式: C14H12ClFN4
• 平均质量: 290.7232832
• 单一同位素质量: 290.0734523
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C14H12ClFN4/c15-10-5-9(3-4-11(10)16)13-18-12-6-17-20(14(12)19-13)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,18,19)
• InChIKey: ODKKSRYUOGUWKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.316166
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2201579
• LogD (pH = 7.4): 3.2454836
• Log P: 3.250471
• 摩尔折射率: 96.1388 cm^3
• 极化性: 29.17577 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: 4.35
• LOG S: -5.04
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3