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

• ChemBase编号: 514511
• 分子式: C20H19FN4O2S
• 平均质量: 398.4538632
• 单一同位素质量: 398.12127509
• SMILES: n1c(oc(c1CNCc1c(c2c(cc(cc2)OC)F)n[nH]c1)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H19FN4O2S/c1-12-17(24-20(27-12)18-4-3-7-28-18)11-22-9-13-10-23-25-19(13)15-6-5-14(26-2)8-16(15)21/h3-8,10,22H,9,11H2,1-2H3,(H,23,25)
• InChIKey: ABSYDMZUBYLPTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5208113
• LogD (pH = 7.4): 3.1850495
• Log P: 3.603201
• 摩尔折射率: 116.3782 cm^3
• 极化性: 41.75484 Å^3
• 极化表面积: 75.97 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: 2.94
• LOG S: -4.57
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 6