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

• ChemBase编号: 313978
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(n[nH]c1CCNC(=O)CNC)c1cnccc1
• Canonical SMILES: CNCC(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C12H16N6O/c1-13-8-11(19)15-6-4-10-16-12(18-17-10)9-3-2-5-14-7-9/h2-3,5,7,13H,4,6,8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: RMHKSSJVGRUZKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.923996
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4119768
• LogD (pH = 7.4): -1.8648069
• Log P: -1.5141121
• 摩尔折射率: 82.2516 cm^3
• 极化性: 27.582981 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.7
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6