5-oxo-1-phenyl-N-(pyrimidin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 344592
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C15H13N5O2/c21-14-8-13(19-20(14)12-4-2-1-3-5-12)15(22)17-9-11-6-7-16-10-18-11/h1-8,10,19H,9H2,(H,17,22)
• InChIKey: BXBLCGOXXMOQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-(pyrimidin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-(pyrimidin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-(pyrimidin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0460267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5152392
• LogD (pH = 7.4): -1.1937541
• Log P: 0.001599648
• 摩尔折射率: 91.0948 cm^3
• 极化性: 29.933254 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.1
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4