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

• ChemBase编号: 381854
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1c(onc1c1ccccc1)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H16FN5O/c1-24(19-22-18(23-26-19)15-5-3-2-4-6-15)12-14-11-21-25(13-14)17-9-7-16(20)8-10-17/h2-11,13H,12H2,1H3
• InChIKey: GQCVYIUOYXNFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.90628
• LogD (pH = 7.4): 4.9063125
• Log P: 4.906313
• 摩尔折射率: 109.1778 cm^3
• 极化性: 36.84857 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5