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

• ChemBase ID: 701927
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-7-14-13(10-18-20-14)17(23)22(2)11-15-19-16(21-24-15)12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3,(H,18,20)
• InChIKey: JAIGNDGVFVXEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.446199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8669763
• LogD (pH = 7.4): 2.8670855
• Log P: 2.8671262
• Molar Refractivity: 102.4034 cm^3
• Polarizability: 34.09487 Å^3
• Polar Surface Area: 87.91 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: 2.68
• LOG S: -3.86
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6