(2S)-2-({5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-3-phenylpropanamide

• ChemBase ID: 777852
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H21N5O2/c1-21-7-8-22-13(11-21)10-15(20-22)17(24)19-14(16(18)23)9-12-5-3-2-4-6-12/h2-6,10,14H,7-9,11H2,1H3,(H2,18,23)(H,19,24)/t14-/m0/s1
• InChIKey: SZARYNJXYYIIGZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-({5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-3-phenylpropanamide
• Synonyms: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.040929236
• LogD (pH = 7.4): 0.43605664
• Log P: 0.4472768
• Molar Refractivity: 102.0354 cm^3
• Polarizability: 34.401978 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.88
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5