2-(pyridin-4-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 358525
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C19H16N6O/c1-12(18-21-11-22-25-18)23-19(26)15-10-17(13-6-8-20-9-7-13)24-16-5-3-2-4-14(15)16/h2-12H,1H3,(H,23,26)(H,21,22,25)
• InChIKey: SJKHCQGSYNZTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-pyridin-4-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.223436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9852701
• LogD (pH = 7.4): 1.9452746
• Log P: 2.0046883
• 摩尔折射率: 97.8567 cm^3
• 极化性: 39.051308 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4