2-(2-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenoxy)acetic acid

• ChemBase编号: 347064
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(ncc(c1)CN(Cc1c(OCC(=O)O)cccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-16-7-3-5-9-19(16)24-13-17(11-22-24)12-23(2)14-18-8-4-6-10-20(18)27-15-21(25)26/h3-11,13H,12,14-15H2,1-2H3,(H,25,26)
• InChIKey: GMQRAMCEFROODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}phenoxyacetic acid
• 别名: {2-[(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3112597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8489694
• LogD (pH = 7.4): 0.5292112
• Log P: 0.84913576
• 摩尔折射率: 105.164 cm^3
• 极化性: 40.67732 Å^3
• 极化表面积: 67.59 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: 3.33
• LOG S: -6.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8