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

• ChemBase ID: 650283
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2n(ccc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C16H16N4OS/c1-11-4-5-15(22-11)13-9-14(18-17-13)16(21)20-8-7-19-6-2-3-12(19)10-20/h2-6,9H,7-8,10H2,1H3,(H,17,18)
• InChIKey: NPJHMFWQAWJWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9574585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.727865
• LogD (pH = 7.4): 2.7164433
• Log P: 2.7280173
• Molar Refractivity: 87.3817 cm^3
• Polarizability: 33.445763 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -3.27
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2