4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine

• ChemBase ID: 776037
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)n[nH]c2c1CCC2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O/c1-2-8-22-9-6-12(7-10-22)11-15-18-17(23-21-15)16-13-4-3-5-14(13)19-20-16/h12H,2-11H2,1H3,(H,19,20)
• InChIKey: GEMZOZJRIXIPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• IUPAC Traditional name: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• Synonyms: 3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26765385
• LogD (pH = 7.4): 1.1782782
• Log P: 3.1890259
• Molar Refractivity: 102.2022 cm^3
• Polarizability: 34.47937 Å^3
• Polar Surface Area: 70.84 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: 2.91
• LOG S: -2.98
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5