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

• ChemBase ID: 639606
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O2/c1-3-18-19-8-5-9-23(19)10-11-24(18)20(25)17-13-16(21-22-17)14-6-4-7-15(12-14)26-2/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: SJYSOMFVBQBAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.320232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0863543
• LogD (pH = 7.4): 3.0813746
• Log P: 3.0864346
• Molar Refractivity: 100.8415 cm^3
• Polarizability: 39.221123 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4