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

• ChemBase ID: 493677
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(c3c(o2)cccc3)C)ccn1
• Canonical SMILES: Cc1c(Cn2ccnc2c2nn3c(c2)CNCC3)oc2c1cccc2
• InChI: InChI=1S/C19H19N5O/c1-13-15-4-2-3-5-17(15)25-18(13)12-23-8-7-21-19(23)16-10-14-11-20-6-9-24(14)22-16/h2-5,7-8,10,20H,6,9,11-12H2,1H3
• InChIKey: ASZNDFYLFNJTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16844276
• LogD (pH = 7.4): 1.9726878
• Log P: 2.5407765
• Molar Refractivity: 117.0714 cm^3
• Polarizability: 37.975533 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.54
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 3