(3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol

• ChemBase ID: 621891
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)C)CCN([C@@H]1[C@H](CN(C1)C/C=C/c1c(OC)cccc1)O)C2
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H]([C@H](C1)O)N1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C21H28N4O2/c1-16-12-18-13-24(10-11-25(18)22-16)19-14-23(15-20(19)26)9-5-7-17-6-3-4-8-21(17)27-2/h3-8,12,19-20,26H,9-11,13-15H2,1-2H3/b7-5+/t19-,20-/m0/s1
• InChIKey: WTZPETYLAKDZJP-NYGCDYGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7018357
• LogD (pH = 7.4): 1.0518451
• Log P: 1.6756182
• Molar Refractivity: 119.0813 cm^3
• Polarizability: 41.39054 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.96
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5