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

• ChemBase ID: 818522
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: n1(cncc1)c1ccc(C(=O)NCCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NCCc1ccncc1
• InChI: InChI=1S/C17H16N4O/c22-17(20-10-7-14-5-8-18-9-6-14)15-1-3-16(4-2-15)21-12-11-19-13-21/h1-6,8-9,11-13H,7,10H2,(H,20,22)
• InChIKey: UDTMUTAIEOUPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0145553
• LogD (pH = 7.4): 1.5719036
• Log P: 1.6061885
• Molar Refractivity: 95.1922 cm^3
• Polarizability: 32.62558 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -4.38
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5