(1R,2S)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 566725
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2n([C@H]3[C@H](Cc4c3cccc4)O)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1ccnc1c1nn3c(c1)CNCC3)cccc2
• InChI: InChI=1S/C18H19N5O/c24-16-9-12-3-1-2-4-14(12)17(16)22-7-6-20-18(22)15-10-13-11-19-5-8-23(13)21-15/h1-4,6-7,10,16-17,19,24H,5,8-9,11H2/t16-,17+/m0/s1
• InChIKey: FQFQAGSDPCNBRE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1S,2S)-1-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2-indanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94933695
• LogD (pH = 7.4): 0.84958804
• Log P: 1.4175513
• Molar Refractivity: 112.2539 cm^3
• Polarizability: 35.311813 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -1.36
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2