4-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]morpholine

• ChemBase ID: 696795
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(c2oc(C(=O)N3CCOCC3)cc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1ccc(o1)C(=O)N1CCOCC1
• InChI: InChI=1S/C13H15N3O3/c1-15-9-10(8-14-15)11-2-3-12(19-11)13(17)16-4-6-18-7-5-16/h2-3,8-9H,4-7H2,1H3
• InChIKey: OSTWCVPQXSCNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1-methyl-1H-pyrazol-4-yl)furan-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(1-methylpyrazol-4-yl)furan-2-carbonyl]morpholine
• Synonyms: 4-[5-(1-methyl-1H-pyrazol-4-yl)-2-furoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10804011
• LogD (pH = 7.4): 0.10807059
• Log P: 0.10807098
• Molar Refractivity: 80.3123 cm^3
• Polarizability: 26.912975 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -2.64
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 2