ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 264759
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: c1(c(n(nc1)c1cc(NC(=O)OCC(F)(F)F)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-3-25-14(23)13-8-20-22(10(13)2)12-6-4-5-11(7-12)21-15(24)26-9-16(17,18)19/h4-8H,3,9H2,1-2H3,(H,21,24)
• InChIKey: WODAEJQWHIKPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD16547510
• PubChem SID: 164320669
• PubChem CID: 47002281

理论计算性质

• Acid pKa: 12.912242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4309952
• LogD (pH = 7.4): 3.431007
• Log P: 3.4310083
• 摩尔折射率: 88.28 cm^3
• 极化性: 32.285503 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.699

产品相关信息

• 纯度: 95%