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

• ChemBase ID: 742537
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(C1CCCN1Cc1nc[nH]c1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-2-1-7-23(17)9-15-8-19-11-20-15)22-14-5-3-13(4-6-14)16-10-25-12-21-16/h3-6,8,10-12,17H,1-2,7,9H2,(H,19,20)(H,22,24)
• InChIKey: JPBRYTAOSKWIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0812979
• LogD (pH = 7.4): 2.044867
• Log P: 2.099552
• Molar Refractivity: 98.6541 cm^3
• Polarizability: 38.494762 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.42
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5