1-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane

• ChemBase ID: 836167
• Molecular Formular: C17H21FN4
• Molecular Mass: 300.3738432
• Monoisotopic Mass: 300.17502491
• SMILES: n1c(N2CCN(Cc3ccc(F)cc3)CCC2)ccc(n1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C17H21FN4/c1-14-3-8-17(20-19-14)22-10-2-9-21(11-12-22)13-15-4-6-16(18)7-5-15/h3-8H,2,9-13H2,1H3
• InChIKey: BLLMMGNZRHFOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-(6-methyl-3-pyridazinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08384959
• LogD (pH = 7.4): 1.690127
• Log P: 2.3839293
• Molar Refractivity: 88.8425 cm^3
• Polarizability: 32.53605 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -2.13
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3