1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 847419
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(CSCC)C
• Canonical SMILES: CC(NCCn1[nH]c(=O)ccc1=O)CSCC
• InChI: InChI=1S/C11H19N3O2S/c1-3-17-8-9(2)12-6-7-14-11(16)5-4-10(15)13-14/h4-5,9,12H,3,6-8H2,1-2H3,(H,13,15)
• InChIKey: VIHZFEPAXLXWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(2-{[2-(ethylthio)-1-methylethyl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.960323
• LogD (pH = 7.4): -1.539425
• Log P: 0.021557719
• Molar Refractivity: 70.615 cm^3
• Polarizability: 27.043987 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.26
• LOG S: -2.61
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 7