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

• ChemBase编号: 647993
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(nc(c(c1)CNCC(O)COCC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCOCC(CNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C)O
• InChI: InChI=1S/C23H29N3O2/c1-4-28-16-21(27)14-24-13-20-15-26(22-12-17(2)10-11-18(22)3)25-23(20)19-8-6-5-7-9-19/h5-12,15,21,24,27H,4,13-14,16H2,1-3H3
• InChIKey: RESRTXJGYAAWEZ-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}(3-ethoxy-2-hydroxypropyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine
• 别名: 1-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)-3-ethoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 14.106669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3057286
• LogD (pH = 7.4): 2.756246
• Log P: 4.356829
• 摩尔折射率: 114.2689 cm^3
• 极化性: 45.838688 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.14
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7