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

• ChemBase编号: 530847
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: n1c(noc1CCNCc1c(c2c(cc(cc2)F)F)n[nH]c1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17F2N5O/c21-15-6-7-16(17(22)10-15)19-14(12-24-26-19)11-23-9-8-18-25-20(27-28-18)13-4-2-1-3-5-13/h1-7,10,12,23H,8-9,11H2,(H,24,26)
• InChIKey: ILALIHPRYZNKGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2531208
• LogD (pH = 7.4): 2.7528226
• Log P: 4.401157
• 摩尔折射率: 112.8566 cm^3
• 极化性: 39.35049 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7