N-{2-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 862692
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNC(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-15(25)20-14-12-19-22-17(11-10-16-7-3-2-4-8-16)23-24(19)18-9-5-6-13-21-18/h2-9,13H,10-12,14H2,1H3,(H,20,25)
• InChIKey: XBJXTFWXHDDWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8222854
• LogD (pH = 7.4): 2.822333
• Log P: 2.8223338
• 摩尔折射率: 97.6413 cm^3
• 极化性: 36.6495 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7