N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 758515
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H22N6O2/c1-3-24(11-16-19-17(26-22-16)12-6-4-7-12)18(25)14-10-13(20-21-14)15-8-5-9-23(15)2/h5,8-10,12H,3-4,6-7,11H2,1-2H3,(H,20,21)
• InChIKey: JBSGFVFIYIXDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.340304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2938092
• LogD (pH = 7.4): 2.289066
• Log P: 2.2938807
• Molar Refractivity: 98.7208 cm^3
• Polarizability: 37.18772 Å^3
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.25
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6