{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 357826
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H18FN5O/c1-26(13-18-10-19(25-27-18)14-5-7-22-8-6-14)12-16-11-23-24-20(16)15-3-2-4-17(21)9-15/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: JIDMZFPNKWBIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.416905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9119069
• LogD (pH = 7.4): 2.6532087
• Log P: 3.219027
• 摩尔折射率: 101.8081 cm^3
• 极化性: 40.41841 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.5
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6