methyl 2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 558844
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(nc(c(c1)CN(CC(=O)OC)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-10-11-17(2)20(12-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-8-6-5-7-9-18/h5-12,14H,13,15H2,1-4H3
• InChIKey: WPSZVJSBDBKXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8825316
• LogD (pH = 7.4): 4.6559825
• Log P: 4.684257
• 摩尔折射率: 108.6627 cm^3
• 极化性: 43.44035 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6