2-{5-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol

• ChemBase编号: 691081
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(n(c1)CCO)c1cc(Cn2nccc2)c(cc1)OC)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1ccc(c(c1)Cn1cccn1)OC)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-9-8-18(14-19(20)15-26-11-5-10-24-26)22-21(17-6-3-2-4-7-17)23-16-25(22)12-13-27/h2-11,14,16,27H,12-13,15H2,1H3
• InChIKey: BXOCORKFIGKTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-4-phenylimidazol-1-yl}ethanol
• 别名: 2-{5-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-4-phenyl-1H-imidazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.457896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7287824
• LogD (pH = 7.4): 2.9786265
• Log P: 2.983314
• 摩尔折射率: 119.9589 cm^3
• 极化性: 43.981922 Å^3
• 极化表面积: 65.1 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 7