4-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-imidazole

• ChemBase ID: 378594
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(C(=O)N2C(c3ccccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCCC1c1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-11-14(17-10-16-11)15(19)18-9-5-8-13(18)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,16,17)
• InChIKey: NNENBQPLNJSZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-imidazole
• IUPAC Traditional name: 4-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-imidazole
• Synonyms: 4-methyl-5-[(2-phenylpyrrolidin-1-yl)carbonyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.910414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2642968
• LogD (pH = 7.4): 1.39209
• Log P: 1.3941772
• Molar Refractivity: 74.1774 cm^3
• Polarizability: 27.974281 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.46
• LOG S: -2.31