2-(furan-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}azepane

• ChemBase ID: 822385
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(c2occc2)CCCCC1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: C1CCN(C(CC1)c1ccco1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H21N3O2/c1-2-5-16(18-6-4-12-22-18)21(11-3-1)13-14-7-8-17(23-14)15-9-10-19-20-15/h4,6-10,12,16H,1-3,5,11,13H2,(H,19,20)
• InChIKey: OLQIVAAHAOXEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33673632
• LogD (pH = 7.4): 2.038008
• Log P: 3.3715715
• Molar Refractivity: 88.7374 cm^3
• Polarizability: 35.107216 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.22
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4