4-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 839808
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C12H16N4OS/c1-3-10-11(18-8(2)16-10)12(17)14-5-4-9-6-13-7-15-9/h6-7H,3-5H2,1-2H3,(H,13,15)(H,14,17)
• InChIKey: NVLGQZHRRAXJQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07092646
• LogD (pH = 7.4): 0.66622525
• Log P: 0.71825284
• 摩尔折射率: 70.4293 cm^3
• 极化性: 26.455557 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5