N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 583458
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccccc1c1ncc[nH]1)CC
• InChI: InChI=1S/C18H24N4O/c1-3-21(4-2)14-9-12-22(13-14)18(23)16-8-6-5-7-15(16)17-19-10-11-20-17/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,19,20)
• InChIKey: ZKVSKZRNVDWGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: N,N-diethyl-1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.052268
• LogD (pH = 7.4): -0.11632581
• Log P: 1.8580008
• Molar Refractivity: 103.0691 cm^3
• Polarizability: 35.780243 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -3.01
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5