N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 729627
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H18N4OS2/c1-4-19-13-15-10(7-20-13)5-12(18)14-6-11-8(2)16-17-9(11)3/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: JCLIZFYJFGNWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.507465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9946117
• LogD (pH = 7.4): 1.9974204
• Log P: 1.9974564
• 摩尔折射率: 83.9921 cm^3
• 极化性: 31.554733 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6