2-(furan-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxoacetamide

• ChemBase编号: 541239
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: C(=O)(C(=O)NC(Cc1[nH]nc(c1)C)C)c1occc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C13H15N3O3/c1-8(6-10-7-9(2)15-16-10)14-13(18)12(17)11-4-3-5-19-11/h3-5,7-8H,6H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: KIQCRNBBKVVVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.5227054
• LogD (pH = 7.4): 0.5239966
• Log P: 0.52403075
• 摩尔折射率: 69.4187 cm^3
• 极化性: 25.888336 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.743159
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.53
• LOG S: -1.56
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4