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

• ChemBase编号: 780590
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: n1(nc(c(c1)CN(CCOC)CC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CC
• InChI: InChI=1S/C23H29N3O/c1-5-25(13-14-27-4)16-21-17-26(22-15-18(2)11-12-19(22)3)24-23(21)20-9-7-6-8-10-20/h6-12,15,17H,5,13-14,16H2,1-4H3
• InChIKey: DRUXLQLQGXTRNR-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}(ethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N-ethyl-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3437765
• LogD (pH = 7.4): 4.048678
• Log P: 5.370212
• 摩尔折射率: 113.6011 cm^3
• 极化性: 45.27466 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8