5-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 708549
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)C(C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)19-22-16(12-26-19)5-8-21-18(25)15-9-17(24)23(11-15)10-14-3-6-20-7-4-14/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,21,25)
• InChIKey: NQYPOXVDRDTPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90380156
• LogD (pH = 7.4): 1.0129557
• Log P: 1.0145903
• Molar Refractivity: 100.0554 cm^3
• Polarizability: 38.685997 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -2.2
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7