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

• ChemBase编号: 704507
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccccn1)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)10-13-18-15(7-9-16-12(3)21)20(19-13)14-6-4-5-8-17-14/h4-6,8,11H,7,9-10H2,1-3H3,(H,16,21)
• InChIKey: JPOIPAJKZYHXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9730691
• LogD (pH = 7.4): 1.9731165
• Log P: 1.9731171
• 摩尔折射率: 82.0949 cm^3
• 极化性: 30.822502 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: 0.68
• LOG S: -1.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6