N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 675345
• 分子式: C17H21ClN6O3
• 平均质量: 392.84004
• 单一同位素质量: 392.13636624
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Cc1n[nH]c(n1)NC(=O)C)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H21ClN6O3/c1-9(25)19-16-22-13(23-24-16)8-14(26)20-10-5-6-12(11(18)7-10)21-15(27)17(2,3)4/h5-7H,8H2,1-4H3,(H,20,26)(H,21,27)(H2,19,22,23,24,25)
• InChIKey: UGEOKRHETFYTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-[4-({[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetyl}amino)-2-chlorophenyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 6.7962317
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.1391594
• LogD (pH = 7.4): 2.5061078
• Log P: 3.1599615
• 摩尔折射率: 105.8718 cm^3
• 极化性: 38.021492 Å^3
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.64
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 6