5,6-dimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 732806
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H18N4O2/c1-8-5-12(14(20)17-9(8)2)15(21)18-11-3-4-13-10(6-11)7-16-19-13/h5,7,11H,3-4,6H2,1-2H3,(H,16,19)(H,17,20)(H,18,21)
• InChIKey: XTSZRHUNUAIJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.001384
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09179253
• LogD (pH = 7.4): 0.09181082
• Log P: 0.09190864
• 摩尔折射率: 81.6069 cm^3
• 极化性: 29.730045 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.34
• LOG S: -2.89
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 2