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

• ChemBase ID: 790206
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H23N5O2/c27-21(9-8-16-13-18-14-22-11-12-26(18)25-16)24-19-6-1-2-7-20(19)28-15-17-5-3-4-10-23-17/h1-7,10,13,22H,8-9,11-12,14-15H2,(H,24,27)
• InChIKey: KIDVWKNWBKXBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5911397
• LogD (pH = 7.4): 1.0904506
• Log P: 1.529067
• Molar Refractivity: 118.2767 cm^3
• Polarizability: 40.899822 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.02
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7