4-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 852633
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O2/c1-4-18-19-9-6-12-22(19)13-14-23(18)20(24)17-8-5-7-16(15-17)10-11-21(2,3)25/h5-9,12,15,18,25H,4,13-14H2,1-3H3
• InChIKey: QUZGNRJRKCWPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-{3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.390491
• LogD (pH = 7.4): 3.3904908
• Log P: 3.390491
• Molar Refractivity: 97.554 cm^3
• Polarizability: 37.65478 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.84
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4