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

• ChemBase ID: 562777
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc1nc1n2ccs1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C13H14N6OS/c1-2-19-12(15-7-16-19)8-5-10(20)14-6-9-11(8)18-3-4-21-13(18)17-9/h3-4,7-8H,2,5-6H2,1H3,(H,14,20)
• InChIKey: AWCLPLPRYHKTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(1-ethyl-1H-1,2,4-triazol-5-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-(2-ethyl-1,2,4-triazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(1-ethyl-1H-1,2,4-triazol-5-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: 13.389581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31944603
• LogD (pH = 7.4): -0.3145131
• Log P: -0.3144494
• Molar Refractivity: 100.9708 cm^3
• Polarizability: 29.034843 Å^3
• Polar Surface Area: 77.11 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: -0.68
• LOG S: -2.13
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2