N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-indazole-3-carboxamide

• ChemBase编号: 427945
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCCCn1ccccc1=O
• InChI: InChI=1S/C16H16N4O2/c21-14-8-3-4-10-20(14)11-5-9-17-16(22)15-12-6-1-2-7-13(12)18-19-15/h1-4,6-8,10H,5,9,11H2,(H,17,22)(H,18,19)
• InChIKey: SVLKDPZDQFZCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(2-oxopyridin-1-yl)propyl]-1H-indazole-3-carboxamide
• 别名: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88536775
• LogD (pH = 7.4): 0.87920773
• Log P: 0.88544714
• 摩尔折射率: 85.5146 cm^3
• 极化性: 32.21227 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.34
• LOG S: -2.96
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5