N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide

• ChemBase编号: 555443
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(C(=O)N(CCn2nccc2)CC)cc(=O)cc(o1)C
• Canonical SMILES: CCN(C(=O)c1cc(=O)cc(o1)C)CCn1cccn1
• InChI: InChI=1S/C14H17N3O3/c1-3-16(7-8-17-6-4-5-15-17)14(19)13-10-12(18)9-11(2)20-13/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: JFVQHOMMGPLZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]pyran-2-carboxamide
• 别名: N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6475443
• LogD (pH = 7.4): 0.6476755
• Log P: 0.6476772
• 摩尔折射率: 88.4165 cm^3
• 极化性: 28.187233 Å^3
• 极化表面积: 64.43 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: -0.05
• LOG S: -2.48
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5