3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 517770
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: N1(C(=O)NCCC1=O)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1CCNC(=O)N1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C14H14N4O2/c19-13-6-8-15-14(20)17(13)10-11-2-4-12(5-3-11)18-9-1-7-16-18/h1-5,7,9H,6,8,10H2,(H,15,20)
• InChIKey: ALTIMBLXNVMZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-[4-(1H-pyrazol-1-yl)benzyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8207028
• LogD (pH = 7.4): 0.8207587
• Log P: 0.82075995
• Molar Refractivity: 73.6165 cm^3
• Polarizability: 28.304068 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.41
• LOG S: -2.13
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3