1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 384671
• 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]c(c1)C1CC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C1CC1)F
• InChI: InChI=1S/C23H21FN4O/c1-29-20-9-5-8-18(24)21(20)23-22(16-6-3-2-4-7-16)25-14-28(23)13-17-12-19(27-26-17)15-10-11-15/h2-9,12,14-15H,10-11,13H2,1H3,(H,26,27)
• InChIKey: AHKOSFXAWHUXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.314429
• LogD (pH = 7.4): 4.3960767
• Log P: 4.3972445
• 摩尔折射率: 110.4879 cm^3
• 极化性: 44.10543 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6