N,4,6-trimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 857031
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C16H22N4O2/c1-11-8-12(2)18-15(21)14(11)16(22)19(3)7-5-6-13-9-17-20(4)10-13/h8-10H,5-7H2,1-4H3,(H,18,21)
• InChIKey: RLGGIXPUVUPZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N,4,6-trimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57540613
• LogD (pH = 7.4): 0.57542086
• Log P: 0.5755115
• 摩尔折射率: 98.7083 cm^3
• 极化性: 32.21067 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.08
• LOG S: -2.78
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5