2-amino-8-[3-(1H-pyrazol-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 768790
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)n1cccn1)sc(n2)N
• InChI: InChI=1S/C16H15N5OS/c17-16-20-13-9-18-14(22)8-12(15(13)23-16)10-3-1-4-11(7-10)21-6-2-5-19-21/h1-7,12H,8-9H2,(H2,17,20)(H,18,22)
• InChIKey: BLWVOQMWCVBMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[3-(1H-pyrazol-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-[3-(pyrazol-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-[3-(1H-pyrazol-1-yl)phenyl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4423516
• LogD (pH = 7.4): 1.4579897
• Log P: 1.4581932
• Molar Refractivity: 88.9664 cm^3
• Polarizability: 33.756245 Å^3
• Polar Surface Area: 85.83 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: 0.5
• LOG S: -2.0
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2