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

• ChemBase编号: 572810
• 分子式: C21H19ClFN5O
• 平均质量: 411.8598632
• 单一同位素质量: 411.12621615
• SMILES: n1(c(c(cn1)C(NCc1nc(no1)c1ccc(cc1)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H19ClFN5O/c1-13(19-11-25-28(14(19)2)18-5-3-4-17(23)10-18)24-12-20-26-21(27-29-20)15-6-8-16(22)9-7-15/h3-11,13,24H,12H2,1-2H3
• InChIKey: PTMSEPUPZPBOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.797376
• LogD (pH = 7.4): 4.78614
• Log P: 4.837709
• 摩尔折射率: 122.2242 cm^3
• 极化性: 42.724136 Å^3
• 极化表面积: 68.77 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: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.11
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6