N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 718428
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12(2)14-9-8-13(18(25)20-14)17(24)19-10-5-11-23-16-7-4-3-6-15(16)21-22-23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: AAHDIWKWUNAWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4237926
• LogD (pH = 7.4): 1.4236042
• Log P: 1.4237994
• 摩尔折射率: 107.8237 cm^3
• 极化性: 37.07169 Å^3
• 极化表面积: 88.91 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: 1.19
• LOG S: -2.69
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6