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

• ChemBase ID: 440533
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(n1nc(cc1)C)cc3
• Canonical SMILES: Cc1ccn(n1)c1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C16H15N3O/c1-10-7-8-19(18-10)11-5-6-14-13(9-11)12-3-2-4-15(20)16(12)17-14/h5-9,17H,2-4H2,1H3
• InChIKey: NFNYVHKOXLLMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.516634
• LogD (pH = 7.4): 2.51707
• Log P: 2.5170765
• Molar Refractivity: 78.2439 cm^3
• Polarizability: 31.096664 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: 3.04
• LOG S: -3.73
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1