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

• ChemBase编号: 472339
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: c1(nc(n[nH]1)N)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H16N6OS/c1-4-7(10-13-5(2)6(3)19-10)14-9(18)8-15-11(12)17-16-8/h7H,4H2,1-3H3,(H,14,18)(H3,12,15,16,17)
• InChIKey: HADYNMOMNDIMCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.921009
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2154616
• LogD (pH = 7.4): 1.1063865
• Log P: 1.2175814
• 摩尔折射率: 74.8319 cm^3
• 极化性: 26.76899 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: 1.27
• LOG S: -2.33
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4