N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase编号: 628227
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(nc1CCCNC(=O)C)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-13-20-12-10-17(14)24-18(9-6-11-21-15(2)25)22-19(23-24)16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,21,25)
• InChIKey: XMTFMKORHGUPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{3-[2-(3-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]propyl}acetamide
• 别名: N-{3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.619059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5944263
• LogD (pH = 7.4): 2.1458576
• Log P: 2.587048
• 摩尔折射率: 108.5878 cm^3
• 极化性: 38.085243 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6