5-[2-(difluoromethoxy)phenyl]-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 704137
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1c(OC(F)F)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1ccccc1OC(F)F
• InChI: InChI=1S/C19H16F2N4O2/c1-26-15-8-4-2-6-12(15)11-25-18-14(10-22-25)23-17(24-18)13-7-3-5-9-16(13)27-19(20)21/h2-10,19H,11H2,1H3,(H,23,24)
• InChIKey: DCTFCWHVIUEKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(difluoromethoxy)phenyl]-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-[2-(difluoromethoxy)phenyl]-1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[2-(difluoromethoxy)phenyl]-1-(2-methoxybenzyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.956608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0447063
• LogD (pH = 7.4): 4.0484376
• Log P: 4.059036
• 摩尔折射率: 116.7235 cm^3
• 极化性: 36.864845 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.4
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9