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

• ChemBase ID: 732406
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O3/c1-11-19-17(26-22-11)15-7-4-5-9-23(15)18(25)14-10-13(20-21-14)12-6-2-3-8-16(12)24/h2-3,6,8,10,15,24H,4-5,7,9H2,1H3,(H,20,21)
• InChIKey: DTVVSPVGSOHBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.79834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3638937
• LogD (pH = 7.4): 2.3472748
• Log P: 2.3641183
• Molar Refractivity: 96.3072 cm^3
• Polarizability: 36.497852 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -1.93
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3