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

• ChemBase ID: 585479
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC(CN2CCNCC2)O)ccn1
• Canonical SMILES: OC(Cn1ccnc1c1nn2c(c1)CNCC2)CN1CCNCC1
• InChI: InChI=1S/C16H25N7O/c24-14(11-21-5-1-17-2-6-21)12-22-7-4-19-16(22)15-9-13-10-18-3-8-23(13)20-15/h4,7,9,14,17-18,24H,1-3,5-6,8,10-12H2
• InChIKey: MKKFJDYCFUOUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.415216
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.5524845
• LogD (pH = 7.4): -3.4047241
• Log P: -0.92386127
• Molar Refractivity: 113.436 cm^3
• Polarizability: 36.222244 Å^3
• Polar Surface Area: 83.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.49
• LOG S: -0.65
• Polar Surface Area: 83.17 Å^2
• Rotatable Bonds: 5