N-[2-(1H-imidazol-4-yl)ethyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 680916
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(c2cc(C(=O)NCCc3nc[nH]c3)ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1cn[nH]c1)NCCc1nc[nH]c1
• InChI: InChI=1S/C15H15N5O/c21-15(17-5-4-14-9-16-10-18-14)12-3-1-2-11(6-12)13-7-19-20-8-13/h1-3,6-10H,4-5H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: VSUIPVLCCXGVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.081391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13427785
• LogD (pH = 7.4): 0.8714317
• Log P: 0.92345923
• Molar Refractivity: 80.6013 cm^3
• Polarizability: 31.005474 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.55
• LOG S: -1.72
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5