3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 363627
• 分子式: C11H11FN4O3
• 平均质量: 266.2284432
• 单一同位素质量: 266.08151845
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H11FN4O3/c1-19-8-3-2-6(4-7(8)12)10(17)13-5-9-14-11(18)16-15-9/h2-4H,5H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: JAIKMWYBKDHRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.173699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17321292
• LogD (pH = 7.4): 0.111941405
• Log P: 0.17406346
• 摩尔折射率: 63.3192 cm^3
• 极化性: 23.440994 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.16
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 4