1-phenoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-2-ol

• ChemBase ID: 658332
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CC(COc1ccccc1)O
• Canonical SMILES: OC(Cn1ccnc1c1nn2c(c1)CNCC2)COc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-15(13-25-16-4-2-1-3-5-16)12-22-8-7-20-18(22)17-10-14-11-19-6-9-23(14)21-17/h1-5,7-8,10,15,19,24H,6,9,11-13H2
• InChIKey: JQRXDNJYPRXVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-phenoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propan-2-ol
• Synonyms: 1-phenoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1408275
• LogD (pH = 7.4): 0.6692466
• Log P: 1.2374722
• Molar Refractivity: 115.2137 cm^3
• Polarizability: 36.801506 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -1.91
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 6