3-[1-(3-propyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 341629
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C15H18N4O/c1-2-4-13-7-14(18-17-13)15(20)19-9-12(10-19)11-5-3-6-16-8-11/h3,5-8,12H,2,4,9-10H2,1H3,(H,17,18)
• InChIKey: FJACVECWFOIQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.767943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.971021
• LogD (pH = 7.4): 1.0527704
• Log P: 1.0557879
• Molar Refractivity: 77.565 cm^3
• Polarizability: 28.914215 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.11
• LOG S: -1.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4