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

• ChemBase编号: 727107
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: n1c(n(nc1)C)CCNC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)NCCc1ncnn1C
• InChI: InChI=1S/C13H16FN5O/c1-9-3-4-10(14)11(7-9)18-13(20)15-6-5-12-16-8-17-19(12)2/h3-4,7-8H,5-6H2,1-2H3,(H2,15,18,20)
• InChIKey: MLZKQUYWARUPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5330999
• LogD (pH = 7.4): 1.5331709
• Log P: 1.5332028
• 摩尔折射率: 86.4685 cm^3
• 极化性: 26.967619 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.08
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4