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

• ChemBase ID: 509237
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H26N6O/c1-3-8-25-10-6-14(7-11-25)12-18-20-19(26-23-18)16-13-15(21-22-16)17-5-4-9-24(17)2/h4-5,9,13-14H,3,6-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: JPFZQJSHFBVZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC Traditional name: 4-({5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• Synonyms: 4-({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9244585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2778035
• LogD (pH = 7.4): 1.162269
• Log P: 2.377347
• Molar Refractivity: 113.8362 cm^3
• Polarizability: 40.241768 Å^3
• Polar Surface Area: 75.77 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: 2.84
• LOG S: -3.19
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 6