6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 852933
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C13H15N5O2/c19-12-4-3-11(16-17-12)13(20)18-7-1-2-9(8-18)10-5-6-14-15-10/h3-6,9H,1-2,7-8H2,(H,14,15)(H,17,19)
• InChIKey: DWJDVSVDGIMVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23810066
• LogD (pH = 7.4): -0.23985781
• Log P: -0.23791663
• Molar Refractivity: 74.1766 cm^3
• Polarizability: 27.0586 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -1.69
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2