{1-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol

• ChemBase ID: 407430
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H28N6O/c25-14-15-4-1-2-7-22(15)8-3-9-23-10-6-20-18(23)17-12-16-13-19-5-11-24(16)21-17/h6,10,12,15,19,25H,1-5,7-9,11,13-14H2
• InChIKey: IZLIYMOKGVANLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]piperidin-2-yl}methanol
• Synonyms: (1-{3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]propyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.232421
• LogD (pH = 7.4): -2.2643905
• Log P: 0.5223929
• Molar Refractivity: 119.688 cm^3
• Polarizability: 38.37645 Å^3
• Polar Surface Area: 71.14 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: -0.29
• LOG S: -1.77
• Polar Surface Area: 71.14 Å^2
• Rotatable Bonds: 6