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

• ChemBase ID: 669182
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H19N5O2/c1-23(11-15-20-17(25-22-15)13-8-5-9-13)18(24)14-10-19-21-16(14)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,19,21)
• InChIKey: XBZSQEJKIVHOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.788071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9333243
• LogD (pH = 7.4): 2.9331768
• Log P: 2.9333534
• Molar Refractivity: 94.5617 cm^3
• Polarizability: 35.869175 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.68
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5