3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 359379
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2/c1-11-4-5-16(23-11)14-7-15(20-19-14)17(22)21-9-13(10-21)12-3-2-6-18-8-12/h2-8,13H,9-10H2,1H3,(H,19,20)
• InChIKey: HKOPGUNTIKSQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.665876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9872842
• LogD (pH = 7.4): 1.048635
• Log P: 1.072197
• Molar Refractivity: 86.0504 cm^3
• Polarizability: 33.05687 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -1.5
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3