N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 571455
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C23H26N4O2/c28-21(12-11-19-15-20-16-24-13-14-27(20)26-19)25-22(17-7-3-1-4-8-17)23(29)18-9-5-2-6-10-18/h1-10,15,22-24,29H,11-14,16H2,(H,25,28)/t22-,23+/m0/s1
• InChIKey: FQVBMCVFCJKMIY-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15305746
• LogD (pH = 7.4): 1.5207615
• Log P: 1.9592756
• Molar Refractivity: 123.1795 cm^3
• Polarizability: 43.59105 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -3.13
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7