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

• ChemBase ID: 845657
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(16-12-22-24-19(16)15-9-5-2-6-10-15)21-13-18-23-17(25-27-18)11-14-7-3-1-4-8-14/h1,3-4,7-8,12,15H,2,5-6,9-11,13H2,(H,21,26)(H,22,24)
• InChIKey: VUKDZDFITQXNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5009046
• LogD (pH = 7.4): 3.500471
• Log P: 3.5010226
• Molar Refractivity: 103.4162 cm^3
• Polarizability: 38.13374 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -4.74
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6