3-amino-N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 721688
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(nc(n[nH]1)N)C(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C12H16N6O/c1-3-8(9-7(2)5-4-6-14-9)15-11(19)10-16-12(13)18-17-10/h4-6,8H,3H2,1-2H3,(H,15,19)(H3,13,16,17,18)
• InChIKey: MNEROKJCHMHEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-[1-(3-methylpyridin-2-yl)propyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.924607
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0368364
• LogD (pH = 7.4): 0.9745551
• Log P: 1.085612
• 摩尔折射率: 73.0108 cm^3
• 极化性: 26.259949 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -1.17
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4