1-(2-fluoro-5-methylphenyl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 357882
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: n1cnn(c1)CCCNC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)NCCCn1cncn1
• InChI: InChI=1S/C13H16FN5O/c1-10-3-4-11(14)12(7-10)18-13(20)16-5-2-6-19-9-15-8-17-19/h3-4,7-9H,2,5-6H2,1H3,(H2,16,18,20)
• InChIKey: GCOOABOMPDTADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylphenyl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-(2-fluoro-5-methylphenyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.531681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3599857
• LogD (pH = 7.4): 1.3601975
• Log P: 1.360231
• 摩尔折射率: 86.7839 cm^3
• 极化性: 27.044392 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: 0.98
• LOG S: -2.06
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5