1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide

• ChemBase ID: 312863
• Molecular Formular: C14H12N6O
• Molecular Mass: 280.28468
• Monoisotopic Mass: 280.10725903
• SMILES: C(#N)C(=NNc1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N
• Canonical SMILES: N#CC(=NNc1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N
• InChI: InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
• InChIKey: WHXMKTBCFHIYNQ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide
• IUPAC Traditional name: levosimendan
• Synonyms: Levosimendan

Database IDs

• CAS Number: 141505-33-1

CALCULATED PROPERTIES

• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.534338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0628319
• LogD (pH = 7.4): 2.159906
• Log P: 2.1616182
• Molar Refractivity: 77.6308 cm^3
• Polarizability: 27.841526 Å^3

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base