6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 356572
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)18-13-25(20(27)17-8-9-19(26)23-22-17)11-3-10-24(18)12-15-4-6-16(21)7-5-15/h4-7,14,18H,3,8-13H2,1-2H3,(H,23,26)
• InChIKey: TZKITRKZKZOLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33036318
• LogD (pH = 7.4): 1.4428174
• Log P: 2.2560287
• Molar Refractivity: 101.9368 cm^3
• Polarizability: 39.002945 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.48
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4