{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 772654
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H23FN4O/c1-16-4-10-21(11-5-16)28-15-19(14-27(3)17(2)22-12-13-29-26-22)23(25-28)18-6-8-20(24)9-7-18/h4-13,15,17H,14H2,1-3H3
• InChIKey: CMVDFWYNLSPDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.74

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9572487
• LogD (pH = 7.4): 5.2942257
• Log P: 5.4289145
• 摩尔折射率: 113.0105 cm^3
• 极化性: 44.23948 Å^3
• 极化表面积: 47.09 Å^2