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

• ChemBase编号: 684644
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-9-15(21)23-13(4)16(10)17(22)20(5)8-6-7-14-11(2)18-19-12(14)3/h9H,6-8H2,1-5H3,(H,18,19)
• InChIKey: SGCVGKQCMORNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3562921
• LogD (pH = 7.4): 1.3596948
• Log P: 1.3597383
• 摩尔折射率: 91.2086 cm^3
• 极化性: 33.5365 Å^3
• 极化表面积: 75.29 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: 1.53
• LOG S: -2.82
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5