6-(1H-imidazol-1-yl)-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 356969
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(c2c(c3c1ccc(n1cncc1)c3)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)n1cncc1
• InChI: InChI=1S/C16H15N3O/c1-18-14-6-5-11(19-8-7-17-10-19)9-13(14)12-3-2-4-15(20)16(12)18/h5-10H,2-4H2,1H3
• InChIKey: SEKBWNHNISWLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-(imidazol-1-yl)-9-methyl-3,4-dihydro-2H-carbazol-1-one
• Synonyms: 6-(1H-imidazol-1-yl)-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8114249
• LogD (pH = 7.4): 2.2541912
• Log P: 2.2867284
• Molar Refractivity: 88.1358 cm^3
• Polarizability: 31.10401 Å^3
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.51
• LOG S: -3.28
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 1