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

• ChemBase ID: 774465
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(c2n(C(CCn3ncnc3)c3ccccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)C(n1ccnc1c1nn2c(c1)CNCC2)CCn1cncn1
• InChI: InChI=1S/C20H22N8/c1-2-4-16(5-3-1)19(6-9-26-15-22-14-24-26)27-10-8-23-20(27)18-12-17-13-21-7-11-28(17)25-18/h1-5,8,10,12,14-15,19,21H,6-7,9,11,13H2
• InChIKey: GACFSPRRAZGBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7593799
• LogD (pH = 7.4): 1.0429847
• Log P: 1.6110187
• Molar Refractivity: 140.0137 cm^3
• Polarizability: 40.943115 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -1.9
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 6