1-(pyridin-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 770808
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H20N4OS/c25-20(19-4-2-10-24(19)12-15-3-1-9-21-11-15)23-17-7-5-16(6-8-17)18-13-26-14-22-18/h1,3,5-9,11,13-14,19H,2,4,10,12H2,(H,23,25)
• InChIKey: LEYWOJCHZKDYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-pyridinylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3799428
• LogD (pH = 7.4): 2.7644002
• Log P: 2.9188776
• Molar Refractivity: 104.0646 cm^3
• Polarizability: 40.788345 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5