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

• ChemBase ID: 520511
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2n(c3cc4c(OC(C4)C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5O/c1-12-8-13-9-14(2-3-17(13)24-12)22-6-5-20-18(22)16-10-15-11-19-4-7-23(15)21-16/h2-3,5-6,9-10,12,19H,4,7-8,11H2,1H3
• InChIKey: VCTQLJKIQHOPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-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): -0.15193982
• LogD (pH = 7.4): 1.6135857
• Log P: 2.1805081
• Molar Refractivity: 122.9875 cm^3
• Polarizability: 36.13372 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.01
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 2