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

• ChemBase ID: 671589
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H21N5OS/c1-11-3-4-15(24-11)13-10-14(20-19-13)17-18-16(21-23-17)9-12-5-7-22(2)8-6-12/h3-4,10,12H,5-9H2,1-2H3,(H,19,20)
• InChIKey: BKYBMZWXMFROFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.47387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34451446
• LogD (pH = 7.4): 2.034737
• Log P: 2.839282
• Molar Refractivity: 106.9768 cm^3
• Polarizability: 37.51717 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.18
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4