2-[5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 825170
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)c1c[nH]c(=O)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(=O)[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c18-14(23)10-15-20-17(13-6-7-16(24)19-11-13)22(21-15)9-8-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H2,18,23)(H,19,24)
• InChIKey: QIIDILUCKYWCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(6-oxo-1H-pyridin-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.141328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5372027
• LogD (pH = 7.4): 1.5371318
• Log P: 1.5372038
• 摩尔折射率: 102.1353 cm^3
• 极化性: 33.55925 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.9
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 6