2-{1-butyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 705452
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nc(nn1CCCC)CC(=O)N)c1cc(ncc1)NC
• Canonical SMILES: CCCCn1nc(nc1c1ccnc(c1)NC)CC(=O)N
• InChI: InChI=1S/C14H20N6O/c1-3-4-7-20-14(18-13(19-20)9-11(15)21)10-5-6-17-12(8-10)16-2/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,21)(H,16,17)
• InChIKey: NCTYKDVPAMARFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2450947
• LogD (pH = 7.4): 1.4853177
• Log P: 1.4894975
• 摩尔折射率: 104.2518 cm^3
• 极化性: 30.789194 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 1.55
• LOG S: -2.63
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7