5-cyclopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 412720
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: o1c(nnc1NCc1c(n[nH]c1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-22-13-6-4-10(5-7-13)14-12(9-18-19-14)8-17-16-21-20-15(23-16)11-2-3-11/h4-7,9,11H,2-3,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: WUPXZRUOZVAXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9185013
• LogD (pH = 7.4): 1.9183203
• Log P: 1.9186362
• Molar Refractivity: 88.018 cm^3
• Polarizability: 32.99683 Å^3
• Polar Surface Area: 88.86 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: 1.17
• LOG S: -3.04
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 6