{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 778541
• 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)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN5O2/c1-23(11-16-20-15(22-25-16)7-8-24-2)10-13-9-19-21-17(13)12-3-5-14(18)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: QLJRCMLQKTZDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6079407
• LogD (pH = 7.4): 2.5446165
• Log P: 2.5892327
• 摩尔折射率: 93.6016 cm^3
• 极化性: 35.64121 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: 0.72
• LOG S: -1.32
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 8