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

• ChemBase ID: 483275
• Molecular Formular: C19H16ClN5O
• Molecular Mass: 365.81624
• Monoisotopic Mass: 365.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(nc3n2cccc3)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nn(c3c1c(Cl)ccc3)C)n1c(n2)cccc1
• InChI: InChI=1S/C19H16ClN5O/c1-24-14-6-4-5-12(20)17(14)18(23-24)11-9-16(26)21-10-13-19(11)25-8-3-2-7-15(25)22-13/h2-8,11H,9-10H2,1H3,(H,21,26)
• InChIKey: YAZRWHRQFLINEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2654533
• LogD (pH = 7.4): 1.6058918
• Log P: 1.6127889
• Molar Refractivity: 110.7554 cm^3
• Polarizability: 38.668488 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -4.32
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 1