N-[1-(1H-imidazol-1-yl)butan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 484730
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: N1=C(C(=O)NC(Cn2cncc2)CC)CCC(=O)N1
• Canonical SMILES: CCC(NC(=O)C1=NNC(=O)CC1)Cn1cncc1
• InChI: InChI=1S/C12H17N5O2/c1-2-9(7-17-6-5-13-8-17)14-12(19)10-3-4-11(18)16-15-10/h5-6,8-9H,2-4,7H2,1H3,(H,14,19)(H,16,18)
• InChIKey: IJGHALMAJUWBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.63916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73141265
• LogD (pH = 7.4): -0.2670657
• Log P: -0.19994766
• Molar Refractivity: 68.7645 cm^3
• Polarizability: 26.197676 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.51
• LOG S: -1.14
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5