2-(furan-2-yl)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase ID: 580729
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H23N3O2/c1-15-8-10-16(11-9-15)17-14-18(23-22-17)21(25)24-12-4-2-3-6-19(24)20-7-5-13-26-20/h5,7-11,13-14,19H,2-4,6,12H2,1H3,(H,22,23)
• InChIKey: YBEANHCNBLKQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.400059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1812687
• LogD (pH = 7.4): 4.1771274
• Log P: 4.181342
• Molar Refractivity: 101.7168 cm^3
• Polarizability: 39.467384 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.31
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3