2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-imidazole

• ChemBase ID: 718213
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1n2c(nn1)cccc2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H20N8/c1-2-9-25-16(4-1)21-22-17(25)5-3-8-24-10-7-20-18(24)15-12-14-13-19-6-11-26(14)23-15/h1-2,4,7,9-10,12,19H,3,5-6,8,11,13H2
• InChIKey: CAAKLLAPBRVEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0103347
• LogD (pH = 7.4): -0.19539551
• Log P: 0.37292296
• Molar Refractivity: 122.1876 cm^3
• Polarizability: 37.503716 Å^3
• Polar Surface Area: 77.86 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: -0.36
• LOG S: -1.74
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 5