N-{1-[4-(4-phenylazepane-1-carbonyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide

• ChemBase ID: 457770
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CCC(c3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C27H26N4O3/c32-26(23-13-16-34-19-23)29-24-17-28-31(18-24)25-10-8-22(9-11-25)27(33)30-14-4-7-21(12-15-30)20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16-19,21H,4,7,12,14-15H2,(H,29,32)
• InChIKey: WMZKPOAXOGDGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(4-phenylazepane-1-carbonyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC Traditional name: N-{1-[4-(4-phenylazepane-1-carbonyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• Synonyms: N-(1-{4-[(4-phenyl-1-azepanyl)carbonyl]phenyl}-1H-pyrazol-4-yl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.304936
• LogD (pH = 7.4): 4.304941
• Log P: 4.304945
• Molar Refractivity: 132.725 cm^3
• Polarizability: 49.62908 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -6.83
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5