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

• ChemBase ID: 558679
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C20H21N3O3/c24-18-9-4-3-7-14(18)15-13-16(22-21-15)20(25)23-11-5-1-2-8-17(23)19-10-6-12-26-19/h3-4,6-7,9-10,12-13,17,24H,1-2,5,8,11H2,(H,21,22)
• InChIKey: ZZDIOTRLWZSRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.799058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3641312
• LogD (pH = 7.4): 3.3475337
• Log P: 3.3643553
• Molar Refractivity: 98.6565 cm^3
• Polarizability: 38.3068 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.46
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 3