6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 701563
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c22-16-6-4-14(18-19-16)5-7-17(23)21-9-2-8-20(10-11-21)13-15-3-1-12-24-15/h1,3-4,6,12H,2,5,7-11,13H2,(H,19,22)
• InChIKey: NKEXUGUBUGPBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-oxo-3-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.504161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7402401
• LogD (pH = 7.4): 0.021940358
• Log P: 0.71280843
• Molar Refractivity: 95.3643 cm^3
• Polarizability: 35.918335 Å^3
• Polar Surface Area: 65.01 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: 0.49
• LOG S: -2.15
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5