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

• ChemBase ID: 447000
• Molecular Formular: C16H11N5O2
• Molecular Mass: 305.29084
• Monoisotopic Mass: 305.09127462
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)O)onc1c1ccncc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H11N5O2/c22-12-3-1-10(2-4-12)13-9-14(20-19-13)16-18-15(21-23-16)11-5-7-17-8-6-11/h1-9,22H,(H,19,20)
• InChIKey: IEUMZXHIMVHGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9132383
• LogD (pH = 7.4): 2.9029114
• Log P: 2.9139361
• Molar Refractivity: 105.3399 cm^3
• Polarizability: 33.46964 Å^3
• Polar Surface Area: 100.72 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: 1.92
• LOG S: -2.48
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 3