4-{5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 333279
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H16N4O2/c23-15-3-1-13(2-4-15)16-9-17(21-20-16)18(24)22-10-14(11-22)12-5-7-19-8-6-12/h1-9,14,23H,10-11H2,(H,20,21)
• InChIKey: FOVAZCPOLOXUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-(5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3943734
• LogD (pH = 7.4): 1.4992921
• Log P: 1.5088236
• Molar Refractivity: 90.4907 cm^3
• Polarizability: 35.01325 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -0.54
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3