1-(1H-imidazol-2-ylmethyl)-5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazole

• ChemBase编号: 387783
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(n2nccc2)cc1)C)Cc1ncc[nH]1
• Canonical SMILES: Cc1cc(ccc1c1n(cnc1c1ccccc1)Cc1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C23H20N6/c1-17-14-19(29-13-5-10-27-29)8-9-20(17)23-22(18-6-3-2-4-7-18)26-16-28(23)15-21-24-11-12-25-21/h2-14,16H,15H2,1H3,(H,24,25)
• InChIKey: UPDDSFCVHZVUNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.226191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8206117
• LogD (pH = 7.4): 3.8580945
• Log P: 3.9571636
• 摩尔折射率: 113.9847 cm^3
• 极化性: 46.167953 Å^3
• 极化表面积: 64.32 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: 3.57
• LOG S: -5.03
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5