N-benzyl-5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]furan-2-carboxamide

• ChemBase ID: 450210
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: n1(nc(cc1)c1nccnc1)c1oc(C(=O)NCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)n1ccc(n1)c1nccnc1)NCc1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-19(22-12-14-4-2-1-3-5-14)17-6-7-18(26-17)24-11-8-15(23-24)16-13-20-9-10-21-16/h1-11,13H,12H2,(H,22,25)
• InChIKey: XONPVGXTAJZQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]furan-2-carboxamide
• IUPAC Traditional name: N-benzyl-5-[3-(pyrazin-2-yl)pyrazol-1-yl]furan-2-carboxamide
• Synonyms: N-benzyl-5-(3-pyrazin-2-yl-1H-pyrazol-1-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9909695
• LogD (pH = 7.4): 1.9909725
• Log P: 1.9909726
• Molar Refractivity: 94.73 cm^3
• Polarizability: 37.04959 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.85
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5