3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine

• ChemBase ID: 793584
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(C(=O)C2CN(c3nnc(cc3)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-24-13-11-21-20(24)19(26)16-8-5-12-25(14-16)18-10-9-17(22-23-18)15-6-3-2-4-7-15/h2-4,6-7,9-11,13,16H,5,8,12,14H2,1H3
• InChIKey: ATAXPOPCPHSPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine
• IUPAC Traditional name: 3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-(6-phenyl-3-pyridazinyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564825
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9574945
• LogD (pH = 7.4): 2.9771335
• Log P: 2.9773886
• Molar Refractivity: 102.6444 cm^3
• Polarizability: 39.1894 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -3.09
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4