3-(furan-2-yl)-3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase ID: 424813
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H22N4O2/c25-20(22-13-16-11-17-14-21-8-9-24(17)23-16)12-18(19-7-4-10-26-19)15-5-2-1-3-6-15/h1-7,10-11,18,21H,8-9,12-14H2,(H,22,25)
• InChIKey: KOQBPADIWZICTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• Synonyms: 3-(2-furyl)-3-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6788957
• LogD (pH = 7.4): 0.98943216
• Log P: 1.4160423
• Molar Refractivity: 109.9473 cm^3
• Polarizability: 37.995846 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.32
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6