ethyl(methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 393800
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC)C
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C20H23N3O/c1-4-22(2)14-17-15-23(3)21-20(17)16-10-12-19(13-11-16)24-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3
• InChIKey: PWONLFLWEQGOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl(methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.01386
• LogD (pH = 7.4): 2.5899303
• Log P: 4.2326736
• 摩尔折射率: 109.2577 cm^3
• 极化性: 39.142544 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.67
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5