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

• ChemBase编号: 861436
• 分子式: C12H15ClN4OS
• 平均质量: 298.7917
• 单一同位素质量: 298.0655098
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C12H15ClN4OS/c1-3-9-7-19-12(15-9)4-14-11(18)6-17-5-10(13)8(2)16-17/h5,7H,3-4,6H2,1-2H3,(H,14,18)
• InChIKey: CSFBGFMDBGGFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.903322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3193109
• LogD (pH = 7.4): 1.3195604
• Log P: 1.3195758
• 摩尔折射率: 85.5276 cm^3
• 极化性: 28.600565 Å^3
• 极化表面积: 59.81 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: 2.77
• LOG S: -3.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5