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

• ChemBase ID: 783624
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H25FN4O2/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/h4-9,14,18H,3,10-13H2,1-2H3,(H,23,26)
• InChIKey: UVTPQZYZUUOQDD-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-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2302488
• LogD (pH = 7.4): 1.5418118
• Log P: 2.252215
• Molar Refractivity: 103.0068 cm^3
• Polarizability: 38.7572 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: 1.58
• LOG S: -3.27
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4