3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 464810
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(scc1CN(C(=O)CCc1c([nH]nc1C)C)C)C(C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H24N4OS/c1-10(2)16-17-13(9-22-16)8-20(5)15(21)7-6-14-11(3)18-19-12(14)4/h9-10H,6-8H2,1-5H3,(H,18,19)
• InChIKey: OBNBNOQJPUJXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1583912
• LogD (pH = 7.4): 2.1623616
• Log P: 2.1624124
• 摩尔折射率: 89.9517 cm^3
• 极化性: 33.90085 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.03
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6