1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase编号: 593248
• 分子式: C13H13F4N5O
• 平均质量: 331.2688328
• 单一同位素质量: 331.10562294
• SMILES: n1nccn1CCCNC(=O)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)C(F)(F)F)NCCCn1ccnn1
• InChI: InChI=1S/C13H13F4N5O/c14-10-6-9(13(15,16)17)7-11(8-10)20-12(23)18-2-1-4-22-5-3-19-21-22/h3,5-8H,1-2,4H2,(H2,18,20,23)
• InChIKey: DANFUXDRCJGZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.819367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0302944
• LogD (pH = 7.4): 2.0303004
• Log P: 2.030302
• 摩尔折射率: 86.8993 cm^3
• 极化性: 26.663412 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6