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

• ChemBase编号: 609168
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c[nH]nc1c1ccc(cc1)F)CC
• InChI: InChI=1S/C17H20FN5O2/c1-3-23(10-16-20-15(11-24-2)22-25-16)9-13-8-19-21-17(13)12-4-6-14(18)7-5-12/h4-8H,3,9-11H2,1-2H3,(H,19,21)
• InChIKey: JEQMULPXGNTIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5859474
• LogD (pH = 7.4): 2.6797357
• Log P: 2.7482364
• 摩尔折射率: 93.6508 cm^3
• 极化性: 35.7161 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.98
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 8