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

• ChemBase ID: 728117
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CC(Oc1cnccc1)C
• Canonical SMILES: CC(Cn1ccnc1c1nn2c(c1)CNCC2)Oc1cccnc1
• InChI: InChI=1S/C17H20N6O/c1-13(24-15-3-2-4-18-11-15)12-22-7-6-20-17(22)16-9-14-10-19-5-8-23(14)21-16/h2-4,6-7,9,11,13,19H,5,8,10,12H2,1H3
• InChIKey: XXLRZJQKOMYECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-2-yl]oxy}pyridine
• IUPAC Traditional name: 3-{[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propan-2-yl]oxy}pyridine
• Synonyms: 2-{1-[2-(3-pyridinyloxy)propyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3793695
• LogD (pH = 7.4): 0.49754328
• Log P: 1.0667098
• Molar Refractivity: 111.5131 cm^3
• Polarizability: 35.283268 Å^3
• Polar Surface Area: 69.79 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: -0.4
• LOG S: -1.53
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5