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

• ChemBase ID: 489193
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H23N5O/c27-21(24-14-17-12-18-15-22-10-11-26(18)25-17)13-19(16-6-2-1-3-7-16)20-8-4-5-9-23-20/h1-9,12,19,22H,10-11,13-15H2,(H,24,27)
• InChIKey: LMTHIQSQLDLJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7649795
• LogD (pH = 7.4): 0.9191445
• Log P: 1.3459601
• Molar Refractivity: 114.9246 cm^3
• Polarizability: 40.23427 Å^3
• Polar Surface Area: 71.84 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: 0.01
• LOG S: -1.85
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6