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

• ChemBase ID: 685693
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1(nccc1)c1cc(C(=O)NCCc2nc[nH]c2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O/c21-15(17-7-5-13-10-16-11-18-13)12-3-1-4-14(9-12)20-8-2-6-19-20/h1-4,6,8-11H,5,7H2,(H,16,18)(H,17,21)
• InChIKey: UGQHWFHOSJLUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26871264
• LogD (pH = 7.4): 1.0058413
• Log P: 1.0578684
• Molar Refractivity: 80.1394 cm^3
• Polarizability: 30.326778 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -1.58
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5