2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide

• ChemBase ID: 788531
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15(2)19-22-10-13-25(19)16(3)20(26)23-14-17-6-8-18(9-7-17)21(27)24-11-4-5-12-24/h6-10,13,15-16H,4-5,11-12,14H2,1-3H3,(H,23,26)
• InChIKey: XJRLEVZOYWPJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3860823
• LogD (pH = 7.4): 2.2041576
• Log P: 2.3367827
• Molar Refractivity: 105.8744 cm^3
• Polarizability: 40.222847 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.51
• LOG S: -2.32
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6