N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 544344
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)16(12-24-11-10-20-13-24)23-18(25)15-7-5-4-6-14(15)17-21-8-9-22-17/h4-11,13,16H,12H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: DKZUCLSNUDZLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4452689
• LogD (pH = 7.4): 2.4568043
• Log P: 2.5428605
• Molar Refractivity: 107.8425 cm^3
• Polarizability: 37.701344 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.88
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6