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

• ChemBase编号: 502784
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-9-19(20(26)22-16(13)4)21(27)24(5)12-17-7-6-8-18(11-17)25-15(3)10-14(2)23-25/h6-11H,12H2,1-5H3,(H,22,26)
• InChIKey: SVGXXMUCJFSKFA-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,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.829856
• LogD (pH = 7.4): 1.831059
• Log P: 1.8311716
• 摩尔折射率: 108.5518 cm^3
• 极化性: 40.546528 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.65
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4