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

• ChemBase编号: 494165
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C13H15N3O3/c1-9-7-11(17)8-12(19-9)13(18)14-5-3-10-4-6-15-16(10)2/h4,6-8H,3,5H2,1-2H3,(H,14,18)
• InChIKey: PMDGVIUNTFWDAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030212387
• LogD (pH = 7.4): -0.030095266
• Log P: -0.030093744
• 摩尔折射率: 84.0377 cm^3
• 极化性: 26.275913 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.63
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4