3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 862113
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C14H15ClN4O/c1-9-12(15)13(17-18(9)2)14(20)19-7-11(8-19)10-4-3-5-16-6-10/h3-6,11H,7-8H2,1-2H3
• InChIKey: XPYNLDXMKBIKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 3-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0878215
• LogD (pH = 7.4): 1.1712404
• Log P: 1.1724446
• Molar Refractivity: 88.6666 cm^3
• Polarizability: 28.947027 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.14
• LOG S: -1.45
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2