1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 419772
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1n[nH]c2c1CCC2)F
• InChI: InChI=1S/C23H21FN4O/c1-29-20-12-6-10-17(24)21(20)23-22(15-7-3-2-4-8-15)25-14-28(23)13-19-16-9-5-11-18(16)26-27-19/h2-4,6-8,10,12,14H,5,9,11,13H2,1H3,(H,26,27)
• InChIKey: HWHBVIHFSPKWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazole
• 别名: 3-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.104963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.462906
• LogD (pH = 7.4): 4.5445256
• Log P: 4.545693
• 摩尔折射率: 111.0575 cm^3
• 极化性: 44.025906 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: 3.68
• LOG S: -5.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5