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

• ChemBase ID: 319087
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-13-8-9-17(25-13)14-12-15(21-20-14)19(23)22-10-4-2-3-6-16(22)18-7-5-11-24-18/h5,7-9,11-12,16H,2-4,6,10H2,1H3,(H,20,21)
• InChIKey: SRDNTXYMDQSSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.656003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9274316
• LogD (pH = 7.4): 2.9048743
• Log P: 2.9277287
• Molar Refractivity: 94.2162 cm^3
• Polarizability: 36.346924 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3