N,4,6-trimethyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 850669
• 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(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-6-12-8-13(19-18-12)9-20(4)16(22)14-10(2)7-11(3)17-15(14)21/h7-8H,5-6,9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: XWCYQLFSJKPKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N,4,6-trimethyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9665874
• LogD (pH = 7.4): 0.9666387
• Log P: 0.9667299
• 摩尔折射率: 87.8888 cm^3
• 极化性: 32.21084 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.0
• LOG S: -2.26
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5