2-oxo-6-phenyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 816615
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H21N5O2/c30-23-17(12-13-19(27-23)16-7-2-1-3-8-16)24(31)28-20-9-6-10-21-18(20)15-26-29(21)22-11-4-5-14-25-22/h1-5,7-8,11-15,20H,6,9-10H2,(H,27,30)(H,28,31)
• InChIKey: MEMSWDNHAZOFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2585804
• LogD (pH = 7.4): 2.257955
• Log P: 2.2587063
• 摩尔折射率: 119.8658 cm^3
• 极化性: 44.311535 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -6.88
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4