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

• ChemBase ID: 610872
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-2-4-17(5-3-1)18-6-9-25(16-18)12-13-26-10-8-23-21(26)20-14-19-15-22-7-11-27(19)24-20/h1-5,8,10,14,18,22H,6-7,9,11-13,15-16H2
• InChIKey: XDZRQTPQKARINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.59
• LOG S: -1.34
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -3.5158212
• LogD (pH = 7.4): -0.34799492
• Log P: 2.1469762
• Molar Refractivity: 128.8257 cm^3
• Polarizability: 41.765884 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1