13-(5-tert-butyl-1H-pyrazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 375252
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1n[nH]c(c1)C(C)(C)C)n1c(n2)scc1
• InChI: InChI=1S/C16H19N5OS/c1-16(2,3)12-7-10(19-20-12)9-6-13(22)17-8-11-14(9)21-4-5-23-15(21)18-11/h4-5,7,9H,6,8H2,1-3H3,(H,17,22)(H,19,20)
• InChIKey: POYLUPQCHAGBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(5-tert-butyl-1H-pyrazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-(5-tert-butyl-1H-pyrazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3597448
• LogD (pH = 7.4): 1.3648828
• Log P: 1.3649491
• Molar Refractivity: 100.5263 cm^3
• Polarizability: 33.536198 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: 1.11
• LOG S: -2.55
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2