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

• ChemBase ID: 342821
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)NCc2c1n1ccccc1n2)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-28-14-6-7-18(26-10-4-8-23-26)15(11-14)16-12-20(27)22-13-17-21(16)25-9-3-2-5-19(25)24-17/h2-11,16H,12-13H2,1H3,(H,22,27)
• InChIKey: XMCNBNIOAAAXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9265575
• LogD (pH = 7.4): 1.2751713
• Log P: 1.2823167
• Molar Refractivity: 106.0193 cm^3
• Polarizability: 40.30839 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3