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

• ChemBase ID: 474395
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(c2c(c3c1ccc(c3)c1n[nH]cc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H15N3O/c1-19-14-6-5-10(13-7-8-17-18-13)9-12(14)11-3-2-4-15(20)16(11)19/h5-9H,2-4H2,1H3,(H,17,18)
• InChIKey: FUWHAAXABUXZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8606567
• LogD (pH = 7.4): 2.8608215
• Log P: 2.8608236
• Molar Refractivity: 78.639 cm^3
• Polarizability: 31.807173 Å^3
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -3.66
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1