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

• ChemBase ID: 354582
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2(c3ccccc3)CCOCC2)ccn1
• Canonical SMILES: O1CCC(CC1)(Cn1ccnc1c1nn2c(c1)CNCC2)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-4-17(5-3-1)21(6-12-27-13-7-21)16-25-10-9-23-20(25)19-14-18-15-22-8-11-26(18)24-19/h1-5,9-10,14,22H,6-8,11-13,15-16H2
• InChIKey: BBTRJQAORAHDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenyloxan-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(4-phenyloxan-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-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): -0.22343297
• LogD (pH = 7.4): 1.5890721
• Log P: 2.157349
• Molar Refractivity: 126.4856 cm^3
• Polarizability: 40.917004 Å^3
• Polar Surface Area: 56.9 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: 0.57
• LOG S: -1.33
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4