3-(3-methoxyphenyl)-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazole

• ChemBase ID: 331076
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(C(=O)N2Cc3n(ccc3)CC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C18H18N4O2/c1-24-15-6-2-4-13(10-15)16-11-17(20-19-16)18(23)22-9-8-21-7-3-5-14(21)12-22/h2-7,10-11H,8-9,12H2,1H3,(H,19,20)
• InChIKey: ARARAJCLGNMJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazole
• Synonyms: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.324126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.147257
• LogD (pH = 7.4): 2.142322
• Log P: 2.1473372
• Molar Refractivity: 91.8987 cm^3
• Polarizability: 35.535374 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.9
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3