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

• ChemBase ID: 655511
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H20N4OS/c25-20(19-5-3-11-24(19)12-17-4-1-2-10-21-17)23-16-8-6-15(7-9-16)18-13-26-14-22-18/h1-2,4,6-10,13-14,19H,3,5,11-12H2,(H,23,25)
• InChIKey: UPOIVBJKAPKDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1632
• LogD (pH = 7.4): 2.9692783
• Log P: 3.0003495
• Molar Refractivity: 103.5424 cm^3
• Polarizability: 40.789196 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: -3.78
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5