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

• ChemBase编号: 692006
• 分子式: C22H18N4
• 平均质量: 338.40512
• 单一同位素质量: 338.1531466
• SMILES: c1(c(ncn1CC#C)c1ccccc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: C#CCn1cnc(c1c1ccccc1Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H18N4/c1-2-14-25-17-23-21(18-9-4-3-5-10-18)22(25)20-12-7-6-11-19(20)16-26-15-8-13-24-26/h1,3-13,15,17H,14,16H2
• InChIKey: HPQMBHKVDPCYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8624277
• LogD (pH = 7.4): 4.05587
• Log P: 4.0591702
• 摩尔折射率: 114.7836 cm^3
• 极化性: 41.773857 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 3.27
• LOG S: -4.46
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6