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

• ChemBase ID: 642853
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(Cc3n(ccn3)C)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N6O/c1-28-14-12-24-21(28)15-29-13-4-7-20(29)23(30)25-17-10-8-16(9-11-17)22-26-18-5-2-3-6-19(18)27-22/h2-3,5-6,8-12,14,20H,4,7,13,15H2,1H3,(H,25,30)(H,26,27)
• InChIKey: GEYFVWKYAXRBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9837646
• LogD (pH = 7.4): 2.9003372
• Log P: 2.9340825
• Molar Refractivity: 127.4395 cm^3
• Polarizability: 46.145725 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -4.58
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5