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

• ChemBase编号: 423847
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(CC(=O)NC(Cc2[nH]nc(c2)C)C)csc1C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H18N4OS/c1-8(4-11-5-9(2)16-17-11)14-13(18)6-12-7-19-10(3)15-12/h5,7-8H,4,6H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: SCOVYZMFOXDTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.5

JChem

• 摩尔折射率: 75.4148 cm^3
• 极化性: 28.473574 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
• Acid pKa: 14.628864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74931556
• LogD (pH = 7.4): 0.7519647
• Log P: 0.75199854