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

• ChemBase编号: 836118
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C21H24FN3O/c1-16-6-4-9-20(12-16)25-15-18(14-24(2)10-11-26-3)21(23-25)17-7-5-8-19(22)13-17/h4-9,12-13,15H,10-11,14H2,1-3H3
• InChIKey: WNPVBASKELWLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-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): 1.8174268
• LogD (pH = 7.4): 3.5777597
• Log P: 4.6426845
• 摩尔折射率: 104.0277 cm^3
• 极化性: 41.223366 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: 4.62
• LOG S: -4.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6