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

• ChemBase ID: 768469
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: CC(n1nccc1NC(=O)C1=NNC(=O)CC1)CC
• InChI: InChI=1S/C12H17N5O2/c1-3-8(2)17-10(6-7-13-17)14-12(19)9-4-5-11(18)16-15-9/h6-8H,3-5H2,1-2H3,(H,14,19)(H,16,18)
• InChIKey: RPTLYMBMFOWSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78458446
• LogD (pH = 7.4): 0.7846283
• Log P: 0.7846529
• Molar Refractivity: 81.2877 cm^3
• Polarizability: 26.106174 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.67
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4