N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 862211
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3occc3)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H26N4O2/c28-23(18-6-7-18)25-22-8-11-24-27(22)20-9-12-26(13-10-20)16-17-3-1-4-19(15-17)21-5-2-14-29-21/h1-5,8,11,14-15,18,20H,6-7,9-10,12-13,16H2,(H,25,28)
• InChIKey: PMLLTJLEJAWZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• Synonyms: N-(1-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036614094
• LogD (pH = 7.4): 1.7747809
• Log P: 2.9666548
• Molar Refractivity: 124.0677 cm^3
• Polarizability: 44.150906 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -5.98
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6