6-(3-oxo-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 619804
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CCC2=NNC(=O)CC2)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)CCC1=NNC(=O)CC1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)15-11-16(21-20-15)13-7-9-23(10-8-13)18(25)6-4-14-3-5-17(24)22-19-14/h11-13H,3-10H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: OHRCQINHQQBYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-oxo-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{3-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83443993
• LogD (pH = 7.4): 0.8352623
• Log P: 0.83528554
• Molar Refractivity: 96.0967 cm^3
• Polarizability: 36.391148 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.11
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5