N,4,6-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 849681
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1c(C)cc(=O)oc1C)C
• InChI: InChI=1S/C14H17N3O3/c1-8-5-12(18)20-10(3)13(8)14(19)17(4)7-11-6-9(2)15-16-11/h5-6H,7H2,1-4H3,(H,15,16)
• InChIKey: RKFISNFPTSMBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopyran-3-carboxamide
• 别名: N,4,6-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4828615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57644606
• LogD (pH = 7.4): 0.5766081
• Log P: 0.5766102
• 摩尔折射率: 76.7389 cm^3
• 极化性: 28.108704 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.97
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3