2-(furan-2-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-oxoacetamide

• ChemBase编号: 387000
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(=O)c1occc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C(=O)c1ccco1)C)CC
• InChI: InChI=1S/C15H19N3O3/c1-4-11(5-2)18-14(10(3)9-16-18)17-15(20)13(19)12-7-6-8-21-12/h6-9,11H,4-5H2,1-3H3,(H,17,20)
• InChIKey: MBFOCFQBBUJQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-oxoacetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.2537565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8339832
• LogD (pH = 7.4): 2.83403
• Log P: 2.8340364
• 摩尔折射率: 90.3372 cm^3
• 极化性: 29.466732 Å^3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.28
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6