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

• ChemBase ID: 674491
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3ccncc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccncc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23N5O/c1-16-23-12-14-26(16)19-6-4-18(5-7-19)24-21(27)20-3-2-13-25(20)15-17-8-10-22-11-9-17/h4-12,14,20H,2-3,13,15H2,1H3,(H,24,27)
• InChIKey: PWIBYSAQYFXXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(4-pyridinylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59538007
• LogD (pH = 7.4): 1.7444807
• Log P: 2.1132383
• Molar Refractivity: 116.4811 cm^3
• Polarizability: 40.920143 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.66
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5