4-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 620490
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cc(c(cc2)O)OC)c(nn(c1)CC)C
• Canonical SMILES: COc1cc(ccc1O)Cn1cnc(c1c1cn(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-4-27-14-19(16(2)25-27)23-22(18-8-6-5-7-9-18)24-15-26(23)13-17-10-11-20(28)21(12-17)29-3/h5-12,14-15,28H,4,13H2,1-3H3
• InChIKey: SAXIYWUJYBRVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-2-methoxyphenol
• 别名: 4-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.23992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7357695
• LogD (pH = 7.4): 3.8555756
• Log P: 3.8580287
• 摩尔折射率: 124.9876 cm^3
• 极化性: 45.742386 Å^3
• 极化表面积: 65.1 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.87
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 6