3-{[ethyl(methyl)amino]methyl}-4-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 859741
• 分子式: C13H17FN4O
• 平均质量: 264.2986832
• 单一同位素质量: 264.1386394
• SMILES: n1(c(n[nH]c1=O)CN(CC)C)c1cc(ccc1C)F
• Canonical SMILES: CCN(Cc1n[nH]c(=O)n1c1cc(F)ccc1C)C
• InChI: InChI=1S/C13H17FN4O/c1-4-17(3)8-12-15-16-13(19)18(12)11-7-10(14)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,19)
• InChIKey: ZVZFVVVGMDVJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(methyl)amino]methyl}-4-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[ethyl(methyl)amino]methyl}-4-(5-fluoro-2-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-{[ethyl(methyl)amino]methyl}-4-(5-fluoro-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• LOG S: -3.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.53

JChem

• 摩尔折射率: 71.2751 cm^3
• 极化性: 26.687508 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.089658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88297606
• LogD (pH = 7.4): 2.1150763
• Log P: 2.2262058