4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase ID: 855765
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1(cncc1)c1ccc(C(=O)NCCC2N(CCC2)C)cc1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H22N4O/c1-20-11-2-3-15(20)8-9-19-17(22)14-4-6-16(7-5-14)21-12-10-18-13-21/h4-7,10,12-13,15H,2-3,8-9,11H2,1H3,(H,19,22)
• InChIKey: RIHGIABNKTXTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.461405
• LogD (pH = 7.4): -0.6264079
• Log P: 1.3548955
• Molar Refractivity: 98.0772 cm^3
• Polarizability: 33.93831 Å^3
• Polar Surface Area: 50.16 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: 1.42
• LOG S: -2.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5