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

• ChemBase ID: 672877
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6/c1-2-13(11-17-4-1)3-7-21-8-6-19-16(21)15-10-14-12-18-5-9-22(14)20-15/h1-2,4,6,8,10-11,18H,3,5,7,9,12H2
• InChIKey: MVYUNKAXPFBXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6110933
• LogD (pH = 7.4): 0.44630903
• Log P: 1.0192194
• Molar Refractivity: 105.9097 cm^3
• Polarizability: 32.686962 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: 0.43
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4