14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 477258
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C18H15N3O2S/c22-7-3-4-12-8-15(24-11-12)13-9-17(23)19-10-14-18(13)21-6-2-1-5-16(21)20-14/h1-2,5-6,8,11,13,22H,7,9-10H2,(H,19,23)
• InChIKey: FXVATYDTDYBULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62182236
• LogD (pH = 7.4): 0.9665189
• Log P: 0.9735451
• Molar Refractivity: 90.5873 cm^3
• Polarizability: 34.427917 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.12
• LOG S: -2.87
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3