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

• ChemBase编号: 631913
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: n1c(noc1CN(Cc1c(c2c(cc(cc2)OC)F)n[nH]c1)C)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H19FN6O2/c1-27(12-18-24-20(26-29-18)13-5-7-22-8-6-13)11-14-10-23-25-19(14)16-4-3-15(28-2)9-17(16)21/h3-10H,11-12H2,1-2H3,(H,23,25)
• InChIKey: YEXAJBUIVCYLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6022788
• LogD (pH = 7.4): 2.9159942
• Log P: 3.0415106
• 摩尔折射率: 117.5418 cm^3
• 极化性: 41.39529 Å^3
• 极化表面积: 92.96 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.68
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6