propan-2-yl 2-chloro-5-(6-oxo-1,6-dihydropyridazine-3-amido)benzoate

• ChemBase ID: 861370
• Molecular Formular: C15H14ClN3O4
• Molecular Mass: 335.74236
• Monoisotopic Mass: 335.06728362
• SMILES: c1(n[nH]c(=O)cc1)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C15H14ClN3O4/c1-8(2)23-15(22)10-7-9(3-4-11(10)16)17-14(21)12-5-6-13(20)19-18-12/h3-8H,1-2H3,(H,17,21)(H,19,20)
• InChIKey: YIYPKNIZQHMKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(6-oxo-1,6-dihydropyridazine-3-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(6-oxo-1H-pyridazine-3-amido)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.191485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4778953
• LogD (pH = 7.4): 2.4772813
• Log P: 2.4779031
• Molar Refractivity: 86.5071 cm^3
• Polarizability: 31.807743 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.96
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5