N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 449539
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(nc(nc1CCNC(=O)C)c1ccccc1)c1ncccc1
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c1-13(23)18-12-10-16-20-17(14-7-3-2-4-8-14)21-22(16)15-9-5-6-11-19-15/h2-9,11H,10,12H2,1H3,(H,18,23)
• InChIKey: AWXNKVBDUKIMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-[2-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.604176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4392846
• LogD (pH = 7.4): 2.4393163
• Log P: 2.4393167
• 摩尔折射率: 99.1051 cm^3
• 极化性: 33.80262 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.05
• LOG S: -2.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5