3-[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 738638
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(nc(no1)CNC(=O)Nc1n(ncc1)CC1CCCCC1)C(=O)N
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C15H21N7O3/c16-13(23)14-19-11(21-25-14)8-17-15(24)20-12-6-7-18-22(12)9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H2,16,23)(H2,17,20,24)
• InChIKey: VYPOGRUSUUKDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-[({[2-(cyclohexylmethyl)pyrazol-3-yl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[({[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1399
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7889416
• LogD (pH = 7.4): 0.78895634
• Log P: 0.7890087
• Molar Refractivity: 101.6911 cm^3
• Polarizability: 32.962795 Å^3
• Polar Surface Area: 140.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.12
• LOG S: -2.69
• Polar Surface Area: 140.96 Å^2
• Rotatable Bonds: 6