1,2-dimethyl-5-{1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 716090
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2n(C(c3cn(nc3)c3ccccc3)C)ccn2)n(c(nc1)C)C
• Canonical SMILES: Cn1c(C)ncc1c1nccn1C(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N6/c1-14(16-11-22-25(13-16)17-7-5-4-6-8-17)24-10-9-20-19(24)18-12-21-15(2)23(18)3/h4-14H,1-3H3
• InChIKey: OSXOKGYWDBVSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-5-{1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1,2-dimethyl-5-{1-[1-(1-phenylpyrazol-4-yl)ethyl]imidazol-2-yl}imidazole
• 别名: 2',3'-dimethyl-1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7566283
• LogD (pH = 7.4): 2.449273
• Log P: 2.4783607
• 摩尔折射率: 108.5739 cm^3
• 极化性: 38.034878 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.43
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4