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

• ChemBase编号: 852714
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(nn1CC)c1ccncc1)C(NC(=O)C)C(C)C
• Canonical SMILES: CCn1nc(nc1C(C(C)C)NC(=O)C)c1ccncc1
• InChI: InChI=1S/C15H21N5O/c1-5-20-15(13(10(2)3)17-11(4)21)18-14(19-20)12-6-8-16-9-7-12/h6-10,13H,5H2,1-4H3,(H,17,21)
• InChIKey: QGXZLCJNDBHPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7178407
• LogD (pH = 7.4): 1.7189596
• Log P: 1.7189748
• 摩尔折射率: 102.872 cm^3
• 极化性: 31.490444 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5