N-[1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase ID: 348683
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C20H23N5O3S/c26-19(13-4-9-28-12-13)23-18-1-6-21-25(18)14-2-7-24(8-3-14)20(27)16-11-17-15(22-16)5-10-29-17/h1,5-6,10-11,13-14,22H,2-4,7-9,12H2,(H,23,26)
• InChIKey: CMXIOEAJCSGNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• Synonyms: N-{1-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.813317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8735454
• LogD (pH = 7.4): 0.87216884
• Log P: 0.8736379
• Molar Refractivity: 121.3201 cm^3
• Polarizability: 42.30849 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -5.9
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 4