6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 644906
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1c(csc1CCNC(=O)C1=NNC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c21-14-7-6-12(19-20-14)16(22)17-9-8-15-18-13(10-23-15)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,22)(H,20,21)
• InChIKey: VHTPHDFBFUPLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6805123
• LogD (pH = 7.4): 1.6805264
• Log P: 1.6805488
• Molar Refractivity: 86.4928 cm^3
• Polarizability: 34.363014 Å^3
• Polar Surface Area: 83.45 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: 0.68
• LOG S: -2.17
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5