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

• ChemBase编号: 848221
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)cnn2Cc1cccc(c1)F
• InChI: InChI=1S/C18H15FN4O/c1-24-16-8-3-2-7-14(16)17-21-15-10-20-23(18(15)22-17)11-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: HJNLNAKNNKXHSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.992529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4176311
• LogD (pH = 7.4): 3.4228585
• Log P: 3.432651
• 摩尔折射率: 110.4678 cm^3
• 极化性: 34.57646 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6