1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 700670
• Molecular Formular: C19H22ClFN4O
• Molecular Mass: 376.8555832
• Monoisotopic Mass: 376.14661724
• SMILES: N1(C(CN(c2nnc(cc2)Cl)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H22ClFN4O/c1-13(2)16-12-24(18-8-7-17(20)22-23-18)10-9-19(26)25(16)11-14-3-5-15(21)6-4-14/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: PQXJZBOTWIQWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(6-chloropyridazin-3-yl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6574707
• LogD (pH = 7.4): 3.6576502
• Log P: 3.6576526
• Molar Refractivity: 103.0466 cm^3
• Polarizability: 37.966816 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.51
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4