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

• ChemBase ID: 720516
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5/c1-2-5-15(6-3-1)7-4-10-22-11-9-20-18(22)17-13-16-14-19-8-12-23(16)21-17/h1-3,5-6,9,11,13,19H,4,7-8,10,12,14H2
• InChIKey: YHBXPSJLVWMPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(3-phenylpropyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(3-phenylpropyl)-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): 0.29943112
• LogD (pH = 7.4): 2.1131575
• Log P: 2.6814604
• Molar Refractivity: 112.6676 cm^3
• Polarizability: 35.44455 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -1.3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5