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

• ChemBase ID: 712067
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1cccnc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N5O2/c26-20(8-5-16-12-17-13-22-10-11-25(17)24-16)23-15-3-6-18(7-4-15)27-19-2-1-9-21-14-19/h1-4,6-7,9,12,14,22H,5,8,10-11,13H2,(H,23,26)
• InChIKey: UUBLNJHLXZXUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77859014
• LogD (pH = 7.4): 0.9419299
• Log P: 1.3810805
• Molar Refractivity: 113.9639 cm^3
• Polarizability: 39.11871 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.01
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6