1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 539107
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(c(nc1)C)C)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-21-13-18(24(15)2)14-25-10-4-8-19(25)20(27)23-16-6-3-7-17(12-16)26-11-5-9-22-26/h3,5-7,9,11-13,19H,4,8,10,14H2,1-2H3,(H,23,27)
• InChIKey: AOBHDJBPRBEZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32366562
• LogD (pH = 7.4): 1.4320229
• Log P: 1.678772
• Molar Refractivity: 106.7803 cm^3
• Polarizability: 40.378986 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -3.96
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5