4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase ID: 446169
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)9-19-11-20(27-24-19)12-22-21(26)18-7-5-17(6-8-18)13-25-16(4)10-15(3)23-25/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,22,26)
• InChIKey: YLEFEKIGXWVZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3-isobutyl-5-isoxazolyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1005692
• LogD (pH = 7.4): 3.1033053
• Log P: 3.1033401
• Molar Refractivity: 117.5904 cm^3
• Polarizability: 39.549694 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.57
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7