N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase ID: 609294
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: n1(nc(ccc1=O)C)CC(=O)NC1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)ccc1=O)NC1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-15-8-9-20(27)25(23-15)14-19(26)22-17-6-4-11-24(12-10-17)13-16-5-2-3-7-18(16)21/h2-3,5,7-9,17H,4,6,10-14H2,1H3,(H,22,26)
• InChIKey: OJUPIPNMHJKWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]azepan-4-yl}-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• Synonyms: N-[1-(2-fluorobenzyl)-4-azepanyl]-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4241686
• LogD (pH = 7.4): 0.34983212
• Log P: 1.2328391
• Molar Refractivity: 103.0623 cm^3
• Polarizability: 38.757057 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: 0.38
• LOG S: -2.24
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5