6-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 687333
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H19N5O2/c21-14-5-3-12(17-19-14)4-6-15(22)20-9-1-2-11(10-20)13-7-8-16-18-13/h3,5,7-8,11H,1-2,4,6,9-10H2,(H,16,18)(H,19,21)
• InChIKey: QZTSLIBZEZRYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-oxo-3-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37281162
• LogD (pH = 7.4): -0.37295386
• Log P: -0.37264803
• Molar Refractivity: 83.275 cm^3
• Polarizability: 30.72085 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.46
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4