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

• ChemBase编号: 400416
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)N(CCn2nccc2)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN(C(=O)c1cc(C)[nH]c(=O)c1)CCn1cccn1
• InChI: InChI=1S/C14H18N4O2/c1-3-17(7-8-18-6-4-5-15-18)14(20)12-9-11(2)16-13(19)10-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,16,19)
• InChIKey: QZGJZNMFGZYWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11934803
• LogD (pH = 7.4): -0.11931909
• Log P: -0.11921311
• 摩尔折射率: 89.2202 cm^3
• 极化性: 28.61771 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: -0.29
• LOG S: -2.26
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5