N-(butan-2-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 466491
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C(=O)(C1=NNC(=O)CC1)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C1=NNC(=O)CC1)Cc1ccncc1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-11(2)19(10-12-6-8-16-9-7-12)15(21)13-4-5-14(20)18-17-13/h6-9,11H,3-5,10H2,1-2H3,(H,18,20)
• InChIKey: QQCPTUGQKXGWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8708123
• LogD (pH = 7.4): 0.9787686
• Log P: 0.98041016
• Molar Refractivity: 78.925 cm^3
• Polarizability: 30.274576 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -1.42
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5