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

• ChemBase编号: 413759
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CNCc1cn(nc1)CC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCn1ncc(c1)CNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H27N5/c1-4-28-16-20(14-26-28)13-25-15-22-17-29(23-12-18(2)10-11-19(23)3)27-24(22)21-8-6-5-7-9-21/h5-12,14,16-17,25H,4,13,15H2,1-3H3
• InChIKey: WHFUQKSIZOMBRC-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-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4535654
• LogD (pH = 7.4): 4.153883
• Log P: 5.186473
• 摩尔折射率: 130.7789 cm^3
• 极化性: 47.20493 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.32
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6