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

• ChemBase编号: 518366
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1c(cc(o1)CN(Cc1c(n2nccc2)ccc(c1)F)C)c1ccncc1
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H18FN5O/c1-25(14-18-12-19(24-27-18)15-5-8-22-9-6-15)13-16-11-17(21)3-4-20(16)26-10-2-7-23-26/h2-12H,13-14H2,1H3
• InChIKey: ATJPNCCWTHPUNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8470852
• LogD (pH = 7.4): 2.536306
• Log P: 2.967586
• 摩尔折射率: 101.7182 cm^3
• 极化性: 39.731827 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.87
• LOG S: -2.44
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6