N-ethyl-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 391425
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(C(=O)N(CCn2nccc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(=O)[nH]c1)CCn1cccn1
• InChI: InChI=1S/C13H16N4O2/c1-2-16(8-9-17-7-3-6-15-17)13(19)11-4-5-12(18)14-10-11/h3-7,10H,2,8-9H2,1H3,(H,14,18)
• InChIKey: MPAUTXRPXUQNHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32142228
• LogD (pH = 7.4): -0.32153746
• Log P: -0.3212858
• 摩尔折射率: 83.4011 cm^3
• 极化性: 26.78274 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: -0.88
• LOG S: -1.66
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5