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

• ChemBase ID: 621344
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCSc1ccccc1
• Canonical SMILES: c1ccc(cc1)SCCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5S/c1-2-5-16(6-3-1)24-12-4-9-22-10-8-20-18(22)17-13-15-14-19-7-11-23(15)21-17/h1-3,5-6,8,10,13,19H,4,7,9,11-12,14H2
• InChIKey: KXUAOHTVUUOWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.4615 cm^3
• Polarizability: 38.56007 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22787265
• LogD (pH = 7.4): 2.0415747
• Log P: 2.6098773

供应商提供(Chembridge)

• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -1.7