13-(5-cyclopropyl-1-methyl-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: 745427
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(C2c3c(nc4n3ccs4)CNC(=O)C2)c(n(nc1)C)C1CC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1C1CC1)C)n1c(n2)scc1
• InChI: InChI=1S/C16H17N5OS/c1-20-14(9-2-3-9)11(7-18-20)10-6-13(22)17-8-12-15(10)21-4-5-23-16(21)19-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,17,22)
• InChIKey: CECOTPJHSCAOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(5-cyclopropyl-1-methyl-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-(5-cyclopropyl-1-methylpyrazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(5-cyclopropyl-1-methyl-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: 13.631616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43361077
• LogD (pH = 7.4): 0.43899223
• Log P: 0.4390615
• Molar Refractivity: 110.0169 cm^3
• Polarizability: 32.74189 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: 0.2
• LOG S: -3.06
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 2