N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxy-N-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 660871
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(cc(=O)c(co1)O)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1occ(c(=O)c1)O)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H19N3O4/c1-15(2,3)13-5-9(16-17-13)7-18(4)14(21)12-6-10(19)11(20)8-22-12/h5-6,8,20H,7H2,1-4H3,(H,16,17)
• InChIKey: RIBAFQGCGJLJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.954561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4912412
• LogD (pH = 7.4): 1.480006
• Log P: 1.4919561
• 摩尔折射率: 83.2952 cm^3
• 极化性: 30.595871 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.69
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4