3-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 601239
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C17H18N4O3/c1-12-5-6-16(24-12)14-10-15(21-20-14)17(22)19-8-3-9-23-13-4-2-7-18-11-13/h2,4-7,10-11H,3,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QMCQIXDBKGTSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[3-(3-pyridinyloxy)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98083913
• LogD (pH = 7.4): 1.0291238
• Log P: 1.0509678
• Molar Refractivity: 89.1635 cm^3
• Polarizability: 34.472992 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.69652

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -2.78
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7