N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 632379
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H17N3O3/c1-10(7-12-8-11(2)19-20-12)18-17(22)16-9-14(21)13-5-3-4-6-15(13)23-16/h3-6,8-10H,7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: VWCZOFGZBKJZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-oxochromene-2-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8347645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2690785
• LogD (pH = 7.4): 1.2703868
• Log P: 1.2704036
• 摩尔折射率: 87.3655 cm^3
• 极化性: 32.361763 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 0.98
• LOG S: -2.31
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4