2-(1-methyl-1H-imidazol-2-yl)-1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 510899
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(C(Cn2nccc2)c2ccccc2)ccn1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1C(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H18N6/c1-22-12-9-19-17(22)18-20-10-13-24(18)16(14-23-11-5-8-21-23)15-6-3-2-4-7-15/h2-13,16H,14H2,1H3
• InChIKey: RROUMJASVWWSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[1-phenyl-2-(pyrazol-1-yl)ethyl]imidazole
• 别名: 1-methyl-1'-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4829235
• LogD (pH = 7.4): 2.5980704
• Log P: 2.5997941
• 摩尔折射率: 124.1032 cm^3
• 极化性: 34.827938 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.92
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5