N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 693447
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: C(=O)(C(=O)c1cnccc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H16N4O2/c1-21(18(24)17(23)15-4-2-9-19-12-15)13-14-5-7-16(8-6-14)22-11-3-10-20-22/h2-12H,13H2,1H3
• InChIKey: VQNDWAGRBBQIKH-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7200654
• LogD (pH = 7.4): 1.7234726
• Log P: 1.7235162
• 摩尔折射率: 90.6887 cm^3
• 极化性: 34.71837 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.56
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5