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

• ChemBase编号: 746624
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1c(oc(n1)CN(Cc1c(n2nccc2)ccc(c1)F)C)c1ccccc1
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H18FN5O/c1-25(14-19-23-24-20(27-19)15-6-3-2-4-7-15)13-16-12-17(21)8-9-18(16)26-11-5-10-22-26/h2-12H,13-14H2,1H3
• InChIKey: FHHQXXBHYLLFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.595533
• LogD (pH = 7.4): 2.8425255
• Log P: 2.9470127
• 摩尔折射率: 113.1456 cm^3
• 极化性: 39.081734 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: 2.59
• LOG S: -3.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6