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

• ChemBase编号: 462812
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c12c([nH]c(n1)c1c(ccc(c1)F)OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1c1[nH]c2c(n1)n(nc2C)c1ccccc1)F
• InChI: InChI=1S/C18H15FN4O/c1-11-16-18(23(22-11)13-6-4-3-5-7-13)21-17(20-16)14-10-12(19)8-9-15(14)24-2/h3-10H,1-2H3,(H,20,21)
• InChIKey: CQERBFYGZMNBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.67661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4891093
• LogD (pH = 7.4): 3.4778244
• Log P: 3.4975064
• 摩尔折射率: 99.905 cm^3
• 极化性: 35.257313 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6