N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 744097
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O2/c23-16-10-13(20-22(16)12-6-2-1-3-7-12)17(24)19-15-11-18-14-8-4-5-9-21(14)15/h1-3,6-7,10-11,20H,4-5,8-9H2,(H,19,24)
• InChIKey: CPOOOZZWBIAKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.3088017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48920345
• LogD (pH = 7.4): -0.12961565
• Log P: -0.41716632
• 摩尔折射率: 100.9403 cm^3
• 极化性: 33.166935 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 3