13-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 320956
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1)c1ccc(c(c1)C)C)n1c(n2)scc1
• InChI: InChI=1S/C20H19N5OS/c1-12-3-4-15(7-13(12)2)25-11-14(9-22-25)16-8-18(26)21-10-17-19(16)24-5-6-27-20(24)23-17/h3-7,9,11,16H,8,10H2,1-2H3,(H,21,26)
• InChIKey: PJOUEJVPWXAUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-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-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-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: 13.633955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4952521
• LogD (pH = 7.4): 2.500465
• Log P: 2.5005322
• Molar Refractivity: 117.2145 cm^3
• Polarizability: 40.007675 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.82
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 2