3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea

• ChemBase编号: 609164
• 分子式: C13H13F4N5O
• 平均质量: 331.2688328
• 单一同位素质量: 331.10562294
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4N5O/c1-2-22-7-19-11(21-22)20-12(23)18-6-8-5-9(13(15,16)17)3-4-10(8)14/h3-5,7H,2,6H2,1H3,(H2,18,20,21,23)
• InChIKey: PVESUNPQAQUWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-[2-fluoro-5-(trifluoromethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.67583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6230443
• LogD (pH = 7.4): 2.6230228
• Log P: 2.6230447
• 摩尔折射率: 88.0692 cm^3
• 极化性: 26.59199 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.21
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4