5-[(benzyloxy)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 362499
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(Cn2c(c(nc2)c2ccccc2)COCc2ccccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Cn1cnc(c1COCc1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-17-21(18(2)26-25-17)13-27-16-24-23(20-11-7-4-8-12-20)22(27)15-28-14-19-9-5-3-6-10-19/h3-12,16H,13-15H2,1-2H3,(H,25,26)
• InChIKey: XHOMAZLWQBCYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.071707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.814332
• LogD (pH = 7.4): 3.98851
• Log P: 3.991367
• 摩尔折射率: 112.7721 cm^3
• 极化性: 43.78571 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7