3-(4-ethyl-1H-pyrazol-5-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase ID: 825720
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H20N4OS/c1-2-11-9-18-20-16(11)12-4-3-6-21(10-12)17(22)14-8-15-13(19-14)5-7-23-15/h5,7-9,12,19H,2-4,6,10H2,1H3,(H,18,20)
• InChIKey: DNVFLYCRXYYEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• Synonyms: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5933616
• LogD (pH = 7.4): 2.5920448
• Log P: 2.5935168
• Molar Refractivity: 92.7546 cm^3
• Polarizability: 35.499687 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.79
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3