4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 863123
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: c12c(ncn(c1=O)Cc1nc(n[nH]1)c1ccccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6OS/c25-18-15-12-6-7-19-8-13(12)26-17(15)20-10-24(18)9-14-21-16(23-22-14)11-4-2-1-3-5-11/h1-5,10,19H,6-9H2,(H,21,22,23)
• InChIKey: JKCKBVUPKYMVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8064017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4479722
• LogD (pH = 7.4): 1.2163655
• Log P: 1.482387
• Molar Refractivity: 112.6157 cm^3
• Polarizability: 37.546623 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.89
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3