6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 682105
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-4-10-22-12-9-19-17(22)14-6-5-11-23(13-14)18(25)15-7-8-16(24)21(2)20-15/h7-9,12,14H,3-6,10-11,13H2,1-2H3
• InChIKey: XJERMHFKGXRLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8368297
• LogD (pH = 7.4): 1.4756441
• Log P: 1.5045615
• Molar Refractivity: 96.5526 cm^3
• Polarizability: 36.151913 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -2.96
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5