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

• ChemBase编号: 750688
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(ncc(c1)CCNC(=O)c1cc(=O)cc(o1)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-13-9-16(22)10-17(24-13)18(23)19-8-7-14-11-20-21(12-14)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3,(H,19,23)
• InChIKey: GHERSZSNXDDUQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7074175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9365252
• LogD (pH = 7.4): 1.9365646
• Log P: 1.936565
• 摩尔折射率: 93.5081 cm^3
• 极化性: 34.73862 Å^3
• 极化表面积: 73.22 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: 1.03
• LOG S: -2.44
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5