14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 640616
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1n[nH]cc1)n1c(n2)cccc1
• InChI: InChI=1S/C18H15N5O2/c24-17-9-11(14-4-5-15(25-14)12-6-7-20-22-12)18-13(10-19-17)21-16-3-1-2-8-23(16)18/h1-8,11H,9-10H2,(H,19,24)(H,20,22)
• InChIKey: CXYDTTDYHPJYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-[5-(1H-pyrazol-3-yl)-2-furyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21209602
• LogD (pH = 7.4): 0.5504935
• Log P: 0.5573262
• Molar Refractivity: 91.9696 cm^3
• Polarizability: 35.353798 Å^3
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.49
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 2