5-(3-methyl-1H-pyrazol-5-yl)-1-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-1H-imidazole

• ChemBase编号: 386335
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1nc2n(c1)c(ccc2)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1cn2c(n1)cccc2C
• InChI: InChI=1S/C22H20N6/c1-15-11-19(26-25-15)22-21(17-8-4-3-5-9-17)23-14-27(22)12-18-13-28-16(2)7-6-10-20(28)24-18/h3-11,13-14H,12H2,1-2H3,(H,25,26)
• InChIKey: WZXODYSULYXEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1H-pyrazol-5-yl)-1-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-methyl-2H-pyrazol-3-yl)-1-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenylimidazole
• 别名: 5-methyl-2-{[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.759016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1080627
• LogD (pH = 7.4): 2.806579
• Log P: 2.8261192
• 摩尔折射率: 110.9623 cm^3
• 极化性: 43.755085 Å^3
• 极化表面积: 63.8 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: 1
• Log P: 3.66
• LOG S: -5.01
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4