N-(furan-2-ylmethyl)-5-{1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 703606
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: N1(C(=O)Cn2nccc2)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)Cn1cccn1)NCc1ccco1
• InChI: InChI=1S/C19H20N4O3S/c24-18(13-22-9-3-8-21-22)23-10-1-5-15(23)16-6-7-17(27-16)19(25)20-12-14-4-2-11-26-14/h2-4,6-9,11,15H,1,5,10,12-13H2,(H,20,25)
• InChIKey: IWTBFOSSIXJTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{1-[2-(pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[1-(1H-pyrazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6137809
• LogD (pH = 7.4): 1.6138917
• Log P: 1.6138933
• Molar Refractivity: 112.138 cm^3
• Polarizability: 38.135445 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.21
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6