methyl 3-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propanoate

• ChemBase编号: 572975
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCC(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CCNCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O2/c1-16-7-9-20(10-8-16)25-15-19(14-23-12-11-21(26)27-3)22(24-25)18-6-4-5-17(2)13-18/h4-10,13,15,23H,11-12,14H2,1-3H3
• InChIKey: UZUFLSKKSJLXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propanoate
• IUPAC传统名: methyl 3-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)propanoate
• 别名: methyl N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-beta-alaninate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5323008
• LogD (pH = 7.4): 3.0487976
• Log P: 4.538222
• 摩尔折射率: 108.0674 cm^3
• 极化性: 43.439228 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.15
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7