4-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 325298
• 分子式: C19H16N4
• 平均质量: 300.35714
• 单一同位素质量: 300.13749653
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H16N4/c1-2-7-15(8-3-1)18-19(21-14-20-18)17-10-5-4-9-16(17)13-23-12-6-11-22-23/h1-12,14H,13H2,(H,20,21)
• InChIKey: NFJGWMWMHIPUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[2-(pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• 别名: 1-[2-(4-phenyl-1H-imidazol-5-yl)benzyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 12.686495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3100204
• LogD (pH = 7.4): 3.6015203
• Log P: 3.6074111
• 摩尔折射率: 102.3067 cm^3
• 极化性: 37.346325 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.1
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4