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

• ChemBase ID: 727749
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-22-16(24)9-8-15(21-22)18(25)23-10-4-5-12(11-23)17-19-13-6-2-3-7-14(13)20-17/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,20)
• InChIKey: YAMDQFXFELRZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1631365
• LogD (pH = 7.4): 1.3584677
• Log P: 1.3617146
• Molar Refractivity: 93.738 cm^3
• Polarizability: 36.344612 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.96
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2