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

• ChemBase ID: 521634
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c3occc3)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H26N4O2/c28-23(17-7-8-17)25-22-9-12-24-27(22)19-10-13-26(14-11-19)16-18-4-1-2-5-20(18)21-6-3-15-29-21/h1-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,(H,25,28)
• InChIKey: KHKWNLQGWCCBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09427351
• LogD (pH = 7.4): 1.5949
• Log P: 2.9666548
• Molar Refractivity: 124.0677 cm^3
• Polarizability: 44.15182 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: 2.86
• LOG S: -5.46
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6