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

• ChemBase ID: 687934
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H20N4OS/c1-2-11-10-18-20-16(11)12-3-6-21(7-4-12)17(22)14-9-15-13(19-14)5-8-23-15/h5,8-10,12,19H,2-4,6-7H2,1H3,(H,18,20)
• InChIKey: KQRLLGQHCXQWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.81355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5518038
• LogD (pH = 7.4): 2.550491
• Log P: 2.55196
• Molar Refractivity: 92.8534 cm^3
• Polarizability: 35.49981 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: 2.56
• LOG S: -3.78
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3