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

• ChemBase编号: 374909
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CN(Cc1n(ccn1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H27N5/c1-18-10-11-19(2)22(14-18)29-16-21(24(26-29)20-8-6-5-7-9-20)15-27(3)17-23-25-12-13-28(23)4/h5-14,16H,15,17H2,1-4H3
• InChIKey: MJSIWRBYXJPERB-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}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7888718
• LogD (pH = 7.4): 4.8743997
• Log P: 4.9632254
• 摩尔折射率: 119.6001 cm^3
• 极化性: 47.213024 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.05
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6