4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}benzamide

• ChemBase ID: 631864
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c2n(c3ccc(C(=O)N)cc3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C17H19N5O/c1-11(2)9-13-10-15(21-20-13)17-19-7-8-22(17)14-5-3-12(4-6-14)16(18)23/h3-8,10-11H,9H2,1-2H3,(H2,18,23)(H,20,21)
• InChIKey: QMSWQTRXXZHDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}benzamide
• IUPAC Traditional name: 4-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}benzamide
• Synonyms: 4-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6988566
• LogD (pH = 7.4): 2.7547553
• Log P: 2.7555265
• Molar Refractivity: 110.3251 cm^3
• Polarizability: 34.619576 Å^3
• Polar Surface Area: 89.59 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: 2.71
• LOG S: -3.77
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5