1-methyl-2-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 532445
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(ccn2)C)n(Cc2cn(nc2)c2c(C)cccc2)ccn1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C18H18N6/c1-14-5-3-4-6-16(14)24-13-15(11-21-24)12-23-10-8-20-18(23)17-19-7-9-22(17)2/h3-11,13H,12H2,1-2H3
• InChIKey: IMYCMTKOAWSZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}imidazol-2-yl)imidazole
• 别名: 1-methyl-1'-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-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): 2.7886117
• LogD (pH = 7.4): 2.9078891
• Log P: 2.909686
• 摩尔折射率: 114.8435 cm^3
• 极化性: 35.50987 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: 2.83
• LOG S: -3.94
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4