3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 329267
• 分子式: C10H9FN4O2
• 平均质量: 236.2024632
• 单一同位素质量: 236.07095377
• SMILES: n1c([nH]nc1c1c(ccc(c1)OC)F)C(=O)N
• Canonical SMILES: COc1ccc(c(c1)c1n[nH]c(n1)C(=O)N)F
• InChI: InChI=1S/C10H9FN4O2/c1-17-5-2-3-7(11)6(4-5)9-13-10(8(12)16)15-14-9/h2-4H,1H3,(H2,12,16)(H,13,14,15)
• InChIKey: JLSLTRKZUAYSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-(2-fluoro-5-methoxyphenyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.587406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.082719
• LogD (pH = 7.4): 0.313927
• Log P: 1.1158565
• 摩尔折射率: 69.5658 cm^3
• 极化性: 21.680965 Å^3
• 极化表面积: 93.89 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.5
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3