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

• ChemBase ID: 824975
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(n[nH]c1)c1sccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H18N4OS/c1-2-13-14-5-3-7-20(14)8-9-21(13)17(22)12-11-18-19-16(12)15-6-4-10-23-15/h3-7,10-11,13H,2,8-9H2,1H3,(H,18,19)
• InChIKey: BGPHUFIYMXGLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.040386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1011229
• LogD (pH = 7.4): 3.0914984
• Log P: 3.1012528
• Molar Refractivity: 91.3907 cm^3
• Polarizability: 35.36893 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -4.12
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3