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

• ChemBase编号: 342919
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: n1c(noc1CCNCc1c(c2c(cc(cc2)OC)F)n[nH]c1)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H19FN6O2/c1-28-15-4-5-16(17(21)9-15)19-14(12-24-26-19)11-23-8-6-18-25-20(27-29-18)13-3-2-7-22-10-13/h2-5,7,9-10,12,23H,6,8,11H2,1H3,(H,24,26)
• InChIKey: WPJVOBGKMQDFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3290619
• LogD (pH = 7.4): 1.1769434
• Log P: 2.824335
• 摩尔折射率: 116.9465 cm^3
• 极化性: 41.319687 Å^3
• 极化表面积: 101.75 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: 7
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.57
• 极化表面积: 101.75 Å^2
• 可自由旋转的化学键: 7