{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-2-ylmethyl})amine

• ChemBase编号: 578656
• 分子式: C26H25N5
• 平均质量: 407.5102
• 单一同位素质量: 407.21099583
• SMILES: n1(nc(c(c1)CNCc1nc2n(c1)cccc2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCc1nc2n(c1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C26H25N5/c1-19-11-12-20(2)24(14-19)31-17-22(26(29-31)21-8-4-3-5-9-21)15-27-16-23-18-30-13-7-6-10-25(30)28-23/h3-14,17-18,27H,15-16H2,1-2H3
• InChIKey: APTJBGMPRIDSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-2-ylmethyl})amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-2-ylmethyl})amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.942816
• LogD (pH = 7.4): 4.657756
• Log P: 5.2695804
• 摩尔折射率: 126.4831 cm^3
• 极化性: 49.77287 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.83
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6