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

• ChemBase编号: 428390
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2n(ccn2)C)n(Cc2c(n3nccc3)cccc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C17H16N6/c1-21-11-8-18-16(21)17-19-9-12-22(17)13-14-5-2-3-6-15(14)23-10-4-7-20-23/h2-12H,13H2,1H3
• InChIKey: WVXHRVKXORZWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(1-{[2-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)imidazole
• 别名: 1-methyl-1'-[2-(1H-pyrazol-1-yl)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): 2.2751396
• LogD (pH = 7.4): 2.394467
• Log P: 2.3962646
• 摩尔折射率: 109.8023 cm^3
• 极化性: 33.74522 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: 2.37
• LOG S: -3.44
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4