1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 415043
• 分子式: C13H14F3N5O3
• 平均质量: 345.2771696
• 单一同位素质量: 345.10487399
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H14F3N5O3/c1-2-24-9-4-3-7(5-8(9)13(14,15)16)18-11(22)17-6-10-19-12(23)21-20-10/h3-5H,2,6H2,1H3,(H2,17,18,22)(H2,19,20,21,23)
• InChIKey: NFMQWRVSMBJUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 7.6823835
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3169127
• LogD (pH = 7.4): 1.1538626
• Log P: 1.3195425
• 摩尔折射率: 78.2864 cm^3
• 极化性: 28.180784 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 6