5-(morpholin-4-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide

• ChemBase ID: 709185
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)NCc2cc(n3nccc3)ccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O3/c25-20(17-12-19(27-15-17)14-23-7-9-26-10-8-23)21-13-16-3-1-4-18(11-16)24-6-2-5-22-24/h1-6,11-12,15H,7-10,13-14H2,(H,21,25)
• InChIKey: BWYIGVOGTVWDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}furan-3-carboxamide
• Synonyms: 5-(morpholin-4-ylmethyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3099631
• LogD (pH = 7.4): 1.6347902
• Log P: 1.6409968
• Molar Refractivity: 103.0155 cm^3
• Polarizability: 39.234932 Å^3
• Polar Surface Area: 72.53 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: 1.17
• LOG S: -2.87
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6