4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]benzamide

• ChemBase ID: 449072
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(Cn2cncc2)C(C)C)cc1
• Canonical SMILES: CC(C(NC(=O)c1ccc(cc1)n1nc(cc1C)C)Cn1cncc1)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)19(12-24-10-9-21-13-24)22-20(26)17-5-7-18(8-6-17)25-16(4)11-15(3)23-25/h5-11,13-14,19H,12H2,1-4H3,(H,22,26)
• InChIKey: AADCNRFSTVSEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.47

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.4764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1425388
• LogD (pH = 7.4): 2.608207
• Log P: 2.6753094
• Molar Refractivity: 103.4909 cm^3
• Polarizability: 39.377483 Å^3
• Polar Surface Area: 64.74 Å^2