5-cyclopropyl-4-phenyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 482285
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H20N4/c1-2-7-18(8-3-1)21-22(19-10-11-19)25(16-23-21)15-17-6-4-9-20(14-17)26-13-5-12-24-26/h1-9,12-14,16,19H,10-11,15H2
• InChIKey: XEDUJPFZOFQZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9971027
• LogD (pH = 7.4): 4.5272875
• Log P: 4.54515
• 摩尔折射率: 103.9911 cm^3
• 极化性: 41.344666 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.37
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5