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

• ChemBase编号: 831456
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CNCc1n(ccn1)CC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCn1ccnc1CNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H27N5/c1-4-28-13-12-26-23(28)16-25-15-21-17-29(22-14-18(2)10-11-19(22)3)27-24(21)20-8-6-5-7-9-20/h5-14,17,25H,4,15-16H2,1-3H3
• InChIKey: VRMSZIGXIQEEBX-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}[(1-ethyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2442303
• LogD (pH = 7.4): 4.687193
• Log P: 4.936985
• 摩尔折射率: 119.054 cm^3
• 极化性: 47.212826 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.85
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6