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

• ChemBase编号: 675863
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)CCC)C)cn(c(=O)cc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C15H20N4O2/c1-4-5-12-8-13(17-16-12)10-19(3)15(21)11-6-7-14(20)18(2)9-11/h6-9H,4-5,10H2,1-3H3,(H,16,17)
• InChIKey: KPMVMBMQVNURFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59264094
• LogD (pH = 7.4): 0.5927809
• Log P: 0.59278274
• 摩尔折射率: 82.6093 cm^3
• 极化性: 30.373867 Å^3
• 极化表面积: 69.3 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: 0.33
• LOG S: -2.9
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5