2-(dimethylamino)-N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]acetamide

• ChemBase编号: 425655
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(c2cc(NC(=O)CN(C)C)c(cc2)C)cnnc1
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)n1cnnc1)C
• InChI: InChI=1S/C13H17N5O/c1-10-4-5-11(18-8-14-15-9-18)6-12(10)16-13(19)7-17(2)3/h4-6,8-9H,7H2,1-3H3,(H,16,19)
• InChIKey: KQMCORGYVQFOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]acetamide
• 别名: 2-(dimethylamino)-N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.435584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2634606
• LogD (pH = 7.4): 0.21406886
• Log P: 0.4185889
• 摩尔折射率: 87.5558 cm^3
• 极化性: 28.383423 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.19
• LOG S: -2.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4