3-(2H-1,3-benzodioxol-5-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 824204
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: CC1N(CCn2c1ccc2)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H24N4O2/c1-18-22-8-5-11-27(22)12-13-28(18)15-20-16-29(21-6-3-2-4-7-21)26-25(20)19-9-10-23-24(14-19)31-17-30-23/h2-11,14,16,18H,12-13,15,17H2,1H3
• InChIKey: GEDVLTHVLLPKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenylpyrazole
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5909607
• LogD (pH = 7.4): 4.7645416
• Log P: 4.849855
• Molar Refractivity: 120.0889 cm^3
• Polarizability: 48.08208 Å^3
• Polar Surface Area: 44.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.85
• LOG S: -4.77
• Polar Surface Area: 44.45 Å^2
• Rotatable Bonds: 4