1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 705928
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(Cc2c(nc[nH]2)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1[nH]cnc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-18(24-14-23-15)13-26-11-5-8-19(26)21(27)25-17-7-2-3-9-20(17)28-16-6-4-10-22-12-16/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: PQFUJCXZRLBJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.795841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13321245
• LogD (pH = 7.4): 1.565294
• Log P: 1.6601976
• Molar Refractivity: 107.7566 cm^3
• Polarizability: 40.974117 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.27
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6