3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 371794
• 分子式: C10H16N6O2
• 平均质量: 252.27304
• 单一同位素质量: 252.13347378
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C10H16N6O2/c1-2-3-16-5-6(4-7(16)17)12-9(18)8-13-10(11)15-14-8/h6H,2-5H2,1H3,(H,12,18)(H3,11,13,14,15)
• InChIKey: JTHQDJGRIPBMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9437494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.98591673
• LogD (pH = 7.4): -1.0905803
• Log P: -0.9843905
• 摩尔折射率: 66.3916 cm^3
• 极化性: 23.752838 Å^3
• 极化表面积: 117.0 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: -1.27
• LOG S: -1.27
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4