N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 468446
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1onc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-15-11-16(24(3)22-15)19(25)20-12-18-21-17(23-26-18)10-14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)
• InChIKey: BXIZODQKLQXZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8133752
• LogD (pH = 7.4): 2.813461
• Log P: 2.8134623
• Molar Refractivity: 111.084 cm^3
• Polarizability: 36.941196 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.44
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7