6-methyl-14-(3-phenyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 789089
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: n12c(nc3c1C(c1c(n[nH]c1)c1ccccc1)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1c[nH]nc1c1ccccc1)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C21H19N5O/c1-13-6-5-9-26-20-15(10-18(27)22-12-17(20)24-21(13)26)16-11-23-25-19(16)14-7-3-2-4-8-14/h2-9,11,15H,10,12H2,1H3,(H,22,27)(H,23,25)
• InChIKey: GBZUCSSFJPWRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-14-(3-phenyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 6-methyl-14-(3-phenyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 10-methyl-5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7030433
• LogD (pH = 7.4): 2.1923306
• Log P: 2.2048504
• Molar Refractivity: 104.6872 cm^3
• Polarizability: 40.24654 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.17
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2