N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 357424
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: C(=O)(C(=O)N(Cc1ccc(n2nccc2)cc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)C(=O)c1cccs1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H15N3O2S/c1-19(17(22)16(21)15-4-2-11-23-15)12-13-5-7-14(8-6-13)20-10-3-9-18-20/h2-11H,12H2,1H3
• InChIKey: VDBWBXUJTVHIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8540127
• LogD (pH = 7.4): 2.8540692
• Log P: 2.85407
• 摩尔折射率: 89.7355 cm^3
• 极化性: 34.291046 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.88
• LOG S: -3.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5