N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 670452
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCn1c(=O)cccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCCn1ccccc1=O
• InChI: InChI=1S/C15H15N5O2/c21-14-4-1-2-8-20(14)9-3-7-16-15(22)11-5-6-12-13(10-11)18-19-17-12/h1-2,4-6,8,10H,3,7,9H2,(H,16,22)(H,17,18,19)
• InChIKey: KQTBQFNUSIEWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[3-(2-oxopyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5037585
• LogD (pH = 7.4): 0.44461638
• Log P: 0.5045713
• 摩尔折射率: 83.8716 cm^3
• 极化性: 31.338203 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: 0.5
• LOG S: -1.79
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5