4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 743404
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-10-8-11(2)20-17(25)14(10)16(24)19-7-5-13-21-15(23-22-13)12-4-3-6-18-9-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,24)(H,20,25)(H,21,22,23)
• InChIKey: ZBMSTOBEPUANLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.984959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43409312
• LogD (pH = 7.4): 0.34495726
• Log P: 0.442284
• 摩尔折射率: 105.6943 cm^3
• 极化性: 35.27021 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.1
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5