N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 376552
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)ncn[nH]1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1[nH]ncn1)Cl)CC
• InChI: InChI=1S/C14H16ClN5O2/c1-3-20(4-2)14(22)9-5-6-10(15)11(7-9)18-13(21)12-16-8-17-19-12/h5-8H,3-4H2,1-2H3,(H,18,21)(H,16,17,19)
• InChIKey: UAEKSVGGPGJDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8762016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5279844
• LogD (pH = 7.4): 0.39866543
• Log P: 1.6759928
• 摩尔折射率: 87.104 cm^3
• 极化性: 31.056328 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.26
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5