6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 427296
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(C(=O)NCc2cc(n3nccc3)ccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H14N4O2/c21-15-6-5-13(11-17-15)16(22)18-10-12-3-1-4-14(9-12)20-8-2-7-19-20/h1-9,11H,10H2,(H,17,21)(H,18,22)
• InChIKey: PUZISSYTMGROSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6788802
• LogD (pH = 7.4): 0.6786907
• Log P: 0.67894083
• 摩尔折射率: 83.7377 cm^3
• 极化性: 31.496634 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.7
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4