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

• ChemBase ID: 725745
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: C1NCc2n(C1)nc(c2)c1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O2/c1-2-15-16(24-11-23-15)7-12(1)10-21-5-4-19-17(21)14-8-13-9-18-3-6-22(13)20-14/h1-2,4-5,7-8,18H,3,6,9-11H2
• InChIKey: RLYFYZFYTATZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(1,3-benzodioxol-5-ylmethyl)-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): -0.80360484
• LogD (pH = 7.4): 1.0033188
• Log P: 1.5714641
• Molar Refractivity: 109.0785 cm^3
• Polarizability: 34.28757 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -1.89
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3