4-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 583301
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H16N4O2/c22-17(20-10-14(11-20)13-4-7-18-8-5-13)16-3-2-15(23-16)12-21-9-1-6-19-21/h1-9,14H,10-12H2
• InChIKey: CYMCSOJBPPKYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 4-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.0
• LOG S: -1.46
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.57326156
• LogD (pH = 7.4): 0.6860059
• Log P: 0.6877091
• Molar Refractivity: 95.9651 cm^3
• Polarizability: 31.706678 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0