1-methyl-2-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 760562
• 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(Cc2c(Cn3nccc3)cccc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H18N6/c1-22-11-8-19-17(22)18-20-9-12-23(18)13-15-5-2-3-6-16(15)14-24-10-4-7-21-24/h2-12H,13-14H2,1H3
• InChIKey: CECZUWRTCCLDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}imidazol-2-yl)imidazole
• 别名: 1-methyl-1'-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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): 2.3415406
• LogD (pH = 7.4): 2.46098
• Log P: 2.4627793
• 摩尔折射率: 124.9566 cm^3
• 极化性: 34.826794 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: 2.2
• LOG S: -3.4
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5