5-(1-ethyl-1H-pyrazol-4-yl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-1H-imidazole

• ChemBase编号: 719733
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc3n(c2)ccc(c3)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C23H22N6/c1-3-29-13-19(12-25-29)23-22(18-7-5-4-6-8-18)24-16-28(23)15-20-14-27-10-9-17(2)11-21(27)26-20/h4-14,16H,3,15H2,1-2H3
• InChIKey: XPNAAEBQCQLGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazol-4-yl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-ethylpyrazol-4-yl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenylimidazole
• 别名: 2-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8572364
• LogD (pH = 7.4): 3.5501442
• Log P: 3.569092
• 摩尔折射率: 126.3494 cm^3
• 极化性: 45.61016 Å^3
• 极化表面积: 52.94 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: 4.67
• LOG S: -5.98
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 5