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

• ChemBase编号: 525426
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)C(=O)c1occc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-20(17(22)16(21)14-8-5-9-23-14)11-13-10-18-19-15(13)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,19)
• InChIKey: MATRIJMHHOJFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-(2-furyl)-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.470755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.252763
• LogD (pH = 7.4): 2.252875
• Log P: 2.2528765
• 摩尔折射率: 85.3264 cm^3
• 极化性: 33.16671 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.46
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5