3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 491130
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(OCC(=C)C)ccc1)c1cnccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14(2)13-27-17-7-3-5-15(11-17)20(26)22-10-8-18-23-19(25-24-18)16-6-4-9-21-12-16/h3-7,9,11-12H,1,8,10,13H2,2H3,(H,22,26)(H,23,24,25)
• InChIKey: GPGRFGLNXFHUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.61667
• LogD (pH = 7.4): 2.5276246
• Log P: 2.6248596
• 摩尔折射率: 114.6957 cm^3
• 极化性: 39.542713 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.91
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8