5-[(benzyloxy)methyl]-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 616117
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)C(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(n1cnc(c1COCc1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-18(21-13-25-26(2)14-21)27-17-24-23(20-11-7-4-8-12-20)22(27)16-28-15-19-9-5-3-6-10-19/h3-14,17-18H,15-16H2,1-2H3
• InChIKey: LFDHZYUDGCCJNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.034576
• LogD (pH = 7.4): 4.19803
• Log P: 4.200687
• 摩尔折射率: 122.6657 cm^3
• 极化性: 43.866074 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.59
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7