methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]acetate

• ChemBase编号: 860535
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-8-10-20(11-9-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-7-5-6-17(2)12-18/h5-12,14H,13,15H2,1-4H3
• InChIKey: ISTORYVFYSBNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]acetate
• IUPAC传统名: methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]acetate
• 别名: methyl N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}glycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8823557
• LogD (pH = 7.4): 4.6559696
• Log P: 4.684257
• 摩尔折射率: 108.6627 cm^3
• 极化性: 43.439205 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6