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

• ChemBase ID: 860773
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1)c1cccc(c1)C)sc(n2)N
• InChI: InChI=1S/C17H17N5OS/c1-10-3-2-4-12(5-10)22-9-11(7-20-22)13-6-15(23)19-8-14-16(13)24-17(18)21-14/h2-5,7,9,13H,6,8H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: MRJSLHWSJZJLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9558297
• LogD (pH = 7.4): 1.9714117
• Log P: 1.9716146
• Molar Refractivity: 94.0076 cm^3
• Polarizability: 35.517963 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: 1.0
• LOG S: -2.53
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2