1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethan-1-one

• ChemBase ID: 621996
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: n1c(N2CCCC2)ccc(n1)OCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C21H26FN5O2/c22-17-4-6-18(7-5-17)25-12-3-13-27(15-14-25)21(28)16-29-20-9-8-19(23-24-20)26-10-1-2-11-26/h4-9H,1-3,10-16H2
• InChIKey: IFBPFGQPJNSOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethanone
• Synonyms: 1-(4-fluorophenyl)-4-({[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.512762
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.355836
• LogD (pH = 7.4): 2.379868
• Log P: 2.3801827
• Molar Refractivity: 112.1548 cm^3
• Polarizability: 40.809113 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.96
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5