4-(2-methyl-1H-imidazol-1-yl)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 387316
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)C2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O4/c1-10-16-6-9-20(10)15(14(23)24)4-7-19(8-5-15)13(22)11-2-3-12(21)18-17-11/h6,9H,2-5,7-8H2,1H3,(H,18,21)(H,23,24)
• InChIKey: BFCUQFLNCCDFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.719555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3807464
• LogD (pH = 7.4): -2.7249873
• Log P: -2.3980834
• Molar Refractivity: 82.7155 cm^3
• Polarizability: 31.531134 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.69
• LOG S: -0.64
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 3