6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 537569
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)19-14-26(21(28)18-9-10-20(27)24(3)23-18)12-4-11-25(19)13-16-5-7-17(22)8-6-16/h5-10,15,19H,4,11-14H2,1-3H3
• InChIKey: WJCGZRSFQYLMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-2-methylpyridazin-3-one
• Synonyms: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.007058451
• LogD (pH = 7.4): 1.7668428
• Log P: 2.6051068
• Molar Refractivity: 107.9035 cm^3
• Polarizability: 40.593098 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.16
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4