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

• ChemBase ID: 724045
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17(12-24-8-7-20-13-24)23-18(25)15-6-4-5-14(9-15)16-10-21-22-11-16/h4-11,13,17H,12H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: XGRXYRYEVZBCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0564396
• LogD (pH = 7.4): 2.5208926
• Log P: 2.5879695
• Molar Refractivity: 98.6097 cm^3
• Polarizability: 38.380436 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: 2.37
• LOG S: -3.68
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6