6-ethyl-N,1,5-trimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 619517
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C16H22N4O2/c1-5-14-12(2)11-13(16(22)19(14)4)15(21)18(3)9-10-20-8-6-7-17-20/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: GXMYZQOBTRPZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-[2-(pyrazol-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6655949
• LogD (pH = 7.4): 0.6657262
• Log P: 0.66572785
• 摩尔折射率: 98.2494 cm^3
• 极化性: 32.291225 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.96
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5