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

• ChemBase编号: 685531
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O3/c1-8-4-9(2)16-14(20)12(8)13(19)15-6-10-5-11(7-21-3)18-17-10/h4-5H,6-7H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: TZRZMGLKRMDKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.96073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.62786037
• LogD (pH = 7.4): -0.6279286
• Log P: -0.62782073
• 摩尔折射率: 80.162 cm^3
• 极化性: 29.333357 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.92
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5