3-{5-[(2R)-2-amino-3-phenylpropanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide

• ChemBase ID: 652781
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)[C@@H](Cc1ccccc1)N)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C21H27N5O2/c22-19(12-15-4-2-1-3-5-15)21(28)25-10-11-26-18(14-25)13-17(24-26)8-9-20(27)23-16-6-7-16/h1-5,13,16,19H,6-12,14,22H2,(H,23,27)/t19-/m1/s1
• InChIKey: SCBBFENZYAXESS-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2R)-2-amino-3-phenylpropanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{5-[(2R)-2-amino-3-phenylpropanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopropylpropanamide
• Synonyms: N-cyclopropyl-3-(5-D-phenylalanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9339067
• LogD (pH = 7.4): -0.23986311
• Log P: 0.45736483
• Molar Refractivity: 117.5713 cm^3
• Polarizability: 41.313263 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.33
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7