6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 728876
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H23FN4O2/c20-16-4-1-3-15(13-16)14-23-9-2-10-24(12-11-23)19(26)8-6-17-5-7-18(25)22-21-17/h1,3-5,7,13H,2,6,8-12,14H2,(H,22,25)
• InChIKey: ZAMWYAXPNZVFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-2H-pyridazin-3-one
• Synonyms: 6-{3-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.503126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90044594
• LogD (pH = 7.4): 0.66738
• Log P: 0.94262904
• Molar Refractivity: 98.6908 cm^3
• Polarizability: 36.922226 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: 0.86
• LOG S: -2.55
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5