{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 556099
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21ClFN3O/c1-24(11-12-26-2)13-15-14-25(17-9-7-16(22)8-10-17)23-20(15)18-5-3-4-6-19(18)21/h3-10,14H,11-13H2,1-2H3
• InChIKey: VLVCMGVKIWVTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9103912
• LogD (pH = 7.4): 3.6710825
• Log P: 4.733308
• 摩尔折射率: 103.7913 cm^3
• 极化性: 41.304043 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6