N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 855959
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H19N3O3/c1-4-7-21-15(5-6-19-21)18(23)20-14-10-13-11(2)9-17(22)24-16(13)8-12(14)3/h5-6,8-10H,4,7H2,1-3H3,(H,20,23)
• InChIKey: WQPLSIFOPSIJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-propylpyrazole-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.449724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9152434
• LogD (pH = 7.4): 2.9152515
• Log P: 2.915252
• 摩尔折射率: 104.4588 cm^3
• 极化性: 34.18389 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: 2.49
• LOG S: -3.7
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4