4-[(3-fluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 573910
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: N1(C(=O)CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21FN4O2/c23-19-6-1-4-17(14-19)16-26-13-12-25(11-8-21(26)28)22(29)18-5-2-7-20(15-18)27-10-3-9-24-27/h1-7,9-10,14-15H,8,11-13,16H2
• InChIKey: VEQNLFNXTVGHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-1-[3-(pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one
• Synonyms: 4-(3-fluorobenzyl)-1-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.408055
• LogD (pH = 7.4): 2.4081118
• Log P: 2.4081125
• Molar Refractivity: 108.5511 cm^3
• Polarizability: 41.02048 Å^3
• Polar Surface Area: 58.44 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: 3.01
• LOG S: -3.63
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4