3-cyclohexyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 347367
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H24N4OS/c1-3-14-15(23-11(2)20-14)10-18-17(22)13-9-19-21-16(13)12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: HOFBXBLEPKJJMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.308834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0658107
• LogD (pH = 7.4): 3.0667446
• Log P: 3.0672946
• 摩尔折射率: 92.7784 cm^3
• 极化性: 34.80768 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: 3.86
• LOG S: -4.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5