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

• ChemBase编号: 475824
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(ncn1CCOCCO)c1ccccc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1ccccc1Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-14-16-29-15-13-26-18-24-22(19-7-2-1-3-8-19)23(26)21-10-5-4-9-20(21)17-27-12-6-11-25-27/h1-12,18,28H,13-17H2
• InChIKey: ICLWAVIBMTWWSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8687067
• LogD (pH = 7.4): 3.0900543
• Log P: 3.0940096
• 摩尔折射率: 124.5392 cm^3
• 极化性: 45.84746 Å^3
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 9