{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 836713
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc(on1)CNCc1c(Cn2nccc2)cccc1)c1occc1
• Canonical SMILES: c1cnn(c1)Cc1ccccc1CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-2-6-15(13-23-9-4-8-20-23)14(5-1)11-19-12-17-21-18(22-25-17)16-7-3-10-24-16/h1-10,19H,11-13H2
• InChIKey: JOCYGCNRFVRXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• Synonyms: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -1.78
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 115.1797 cm^3
• Polarizability: 35.5624 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2746266
• LogD (pH = 7.4): 2.569528
• Log P: 2.6893919