N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 629395
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2cc(=O)cc(o2)C)C)ccc1
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H21N3O3/c1-13-8-14(2)23(21-13)17-7-5-6-16(10-17)12-22(4)20(25)19-11-18(24)9-15(3)26-19/h5-11H,12H2,1-4H3
• InChIKey: VWVDUBLUGRAFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N,6-dimethyl-4-oxopyran-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2011971
• LogD (pH = 7.4): 2.2024949
• Log P: 2.2025113
• 摩尔折射率: 103.391 cm^3
• 极化性: 38.26009 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4