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

• ChemBase编号: 431791
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N4OS/c1-12(20-18(23)9-15-11-24-14(3)21-15)17-10-19-22(13(17)2)16-7-5-4-6-8-16/h4-8,10-12H,9H2,1-3H3,(H,20,23)
• InChIKey: OZIJMKYOWQWIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6204114
• LogD (pH = 7.4): 2.621845
• Log P: 2.6218634
• 摩尔折射率: 95.9044 cm^3
• 极化性: 36.862724 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: 1.95
• LOG S: -3.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5