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

• ChemBase编号: 733059
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H16FN5O/c1-7-6-10(14)4-5-11(7)17-13(20)15-8(2)12-16-9(3)18-19-12/h4-6,8H,1-3H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: NGOLZQWNFRNNFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026885
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5078623
• LogD (pH = 7.4): 2.4984267
• Log P: 2.508277
• 摩尔折射率: 75.6714 cm^3
• 极化性: 26.967619 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.77
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3