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

• ChemBase编号: 521431
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C21H22FN3O2/c1-15-6-4-9-19(10-15)25-13-17(12-24(2)14-20(26)27-3)21(23-25)16-7-5-8-18(22)11-16/h4-11,13H,12,14H2,1-3H3
• InChIKey: LNVBBLOJTYASQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5120513
• LogD (pH = 7.4): 4.285281
• Log P: 4.3135376
• 摩尔折射率: 103.8379 cm^3
• 极化性: 41.26969 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: 4.57
• LOG S: -4.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6