6-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 561125
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1=C(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)CCC(=O)N1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H25N5O2/c1-2-3-9-21-12-8-18-16(21)13-6-10-22(11-7-13)17(24)14-4-5-15(23)20-19-14/h8,12-13H,2-7,9-11H2,1H3,(H,20,23)
• InChIKey: AIKNCPZSTUGLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31814262
• LogD (pH = 7.4): 0.9688947
• Log P: 0.99957603
• Molar Refractivity: 90.7399 cm^3
• Polarizability: 34.562603 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -2.23
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5