(1S,9R)-6-oxo-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 627024
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(n5ncnc5)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc(c1)n1ncnc1
• InChI: InChI=1S/C20H20N6O2/c27-19-6-2-5-18-15-7-14(10-25(18)19)9-24(11-15)20(28)23-16-3-1-4-17(8-16)26-13-21-12-22-26/h1-6,8,12-15H,7,9-11H2,(H,23,28)
• InChIKey: QNPROCZSKULQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-oxo-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-6-oxo-N-[3-(1,2,4-triazol-1-yl)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• Synonyms: (1S,9R)-6-oxo-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6369887
• LogD (pH = 7.4): 0.63708454
• Log P: 0.6370865
• Molar Refractivity: 109.1618 cm^3
• Polarizability: 39.50345 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.44
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 2