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

• ChemBase编号: 324964
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(nc(sc1)SC)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H18N4OS2/c1-8-10(9(2)16-15-8)5-6-17(3)12(18)11-7-20-13(14-11)19-4/h7H,5-6H2,1-4H3,(H,15,16)
• InChIKey: AVYYUTWKFFXRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2732055
• LogD (pH = 7.4): 2.2765553
• Log P: 2.2765982
• 摩尔折射率: 84.7946 cm^3
• 极化性: 31.362152 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5