(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 437067
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nn2c(c1)CNCC2)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-7-17-10-6-11-20(16-8-4-3-5-9-16)25(17)21(26)19-14-18-15-22-12-13-24(18)23-19/h2-6,8-9,11,14,17,20,22H,1,7,10,12-13,15H2/t17-,20+/m1/s1
• InChIKey: OCFOXIYCEGXQCH-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-5,6-dihydro-2H-pyridine
• Synonyms: 2-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1917703
• LogD (pH = 7.4): 2.6828513
• Log P: 2.900044
• Molar Refractivity: 115.593 cm^3
• Polarizability: 39.33324 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4