N-(1-phenyl-1H-pyrazol-5-yl)-2-[4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 733799
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1cncnc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ncc(c1)c1cncnc1
• InChI: InChI=1S/C18H15N7O/c26-18(12-24-11-15(10-22-24)14-8-19-13-20-9-14)23-17-6-7-21-25(17)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,23,26)
• InChIKey: RSKUJRCEALMMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenyl-1H-pyrazol-5-yl)-2-[4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-phenylpyrazol-3-yl)-2-[4-(pyrimidin-5-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-phenyl-1H-pyrazol-5-yl)-2-(4-pyrimidin-5-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2121261
• LogD (pH = 7.4): 1.2122127
• Log P: 1.2122155
• Molar Refractivity: 108.7388 cm^3
• Polarizability: 37.856308 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -2.84
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5