N-{2-[4-(phenylcarbamoyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 821716
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nnn(c1)CCNC(=O)c1ncccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O2/c24-16(14-8-4-5-9-18-14)19-10-11-23-12-15(21-22-23)17(25)20-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,24)(H,20,25)
• InChIKey: RTPJUINUQPHVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(phenylcarbamoyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-(phenylcarbamoyl)-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• 别名: N-{2-[4-(anilinocarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.743226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5421625
• LogD (pH = 7.4): 1.5421613
• Log P: 1.5421803
• 摩尔折射率: 104.0151 cm^3
• 极化性: 34.131836 Å^3
• 极化表面积: 101.8 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -4.46
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6