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

• ChemBase编号: 575383
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ncn[nH]1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ncn[nH]1)C)C)C
• InChI: InChI=1S/C11H15N5OS/c1-6(9-7(2)18-8(3)14-9)16(4)11(17)10-12-5-13-15-10/h5-6H,1-4H3,(H,12,13,15)
• InChIKey: ONYQYAXLSFUTKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.159953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9818471
• LogD (pH = 7.4): -0.042200916
• Log P: 1.0688751
• 摩尔折射率: 70.5582 cm^3
• 极化性: 25.609766 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3