4-(4-benzyl-1H-pyrazol-5-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine

• ChemBase ID: 562544
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(noc1C(C)C)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)19-22-20(24-26-19)25-10-8-16(9-11-25)18-17(13-21-23-18)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,21,23)
• InChIKey: SWMQRSVGBVPPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-pyrazol-5-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine
• IUPAC Traditional name: 4-(4-benzyl-2H-pyrazol-3-yl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine
• Synonyms: 4-(4-benzyl-1H-pyrazol-5-yl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.31361
• LogD (pH = 7.4): 4.313899
• Log P: 4.313903
• Molar Refractivity: 104.8555 cm^3
• Polarizability: 38.174732 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: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.17
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5