5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide

• ChemBase ID: 532280
• Molecular Formular: C18H13ClN4O2
• Molecular Mass: 352.77442
• Monoisotopic Mass: 352.07270336
• SMILES: c12n(ncc1CNC(=O)c1oc(c3c(Cl)cccc3)cc1)cccn2
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H13ClN4O2/c19-14-5-2-1-4-13(14)15-6-7-16(25-15)18(24)21-10-12-11-22-23-9-3-8-20-17(12)23/h1-9,11H,10H2,(H,21,24)
• InChIKey: YFFDFFOHFSUBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2545185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6832612
• LogD (pH = 7.4): 2.6832795
• Log P: 2.68328
• Molar Refractivity: 104.5707 cm^3
• Polarizability: 36.361477 Å^3
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.06
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4