3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one

• ChemBase ID: 436833
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H18N6O2/c25-17-16(9-14-10-19-11-21-14)24(8-7-20-17)18(26)13-3-1-12(2-4-13)15-5-6-22-23-15/h1-6,10-11,16H,7-9H2,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: RWWUEYCPQQZNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• Synonyms: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980833
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31424925
• LogD (pH = 7.4): 0.41787773
• Log P: 0.46813375
• Molar Refractivity: 95.7058 cm^3
• Polarizability: 37.015472 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.98
• LOG S: -1.37
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4