6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 697916
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H21N5O2/c21-13-5-3-12(18-19-13)4-6-14(22)20-9-1-2-11(10-20)15-16-7-8-17-15/h7-8,11H,1-6,9-10H2,(H,16,17)(H,19,21)
• InChIKey: LXRXCKNKBNRYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2828894
• LogD (pH = 7.4): -0.56956273
• Log P: -0.526823
• Molar Refractivity: 80.914 cm^3
• Polarizability: 30.974575 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: -1.94
• LOG S: -1.07
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4