5-(piperidin-1-yl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 511523
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCCn1nccc1
• Canonical SMILES: O=c1cc(cnn1CCCn1cccn1)N1CCCCC1
• InChI: InChI=1S/C15H21N5O/c21-15-12-14(18-7-2-1-3-8-18)13-17-20(15)11-5-10-19-9-4-6-16-19/h4,6,9,12-13H,1-3,5,7-8,10-11H2
• InChIKey: VGHNDTXAOPTVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(piperidin-1-yl)-2-[3-(pyrazol-1-yl)propyl]pyridazin-3-one
• Synonyms: 5-piperidin-1-yl-2-[3-(1H-pyrazol-1-yl)propyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7420961
• LogD (pH = 7.4): 0.7422315
• Log P: 0.7422332
• Molar Refractivity: 94.5516 cm^3
• Polarizability: 30.617857 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -2.01
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5