1-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 863251
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-8-19(9-7-18)24-11-3-12-25(15-14-24)21(27)17-4-1-5-20(16-17)26-13-2-10-23-26/h1-2,4-10,13,16H,3,11-12,14-15H2
• InChIKey: AHCULAARCQGWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[3-(pyrazol-1-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2742107
• LogD (pH = 7.4): 3.297651
• Log P: 3.2979581
• Molar Refractivity: 104.9219 cm^3
• Polarizability: 39.101307 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.07
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3