2-(3-fluorophenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]azepane

• ChemBase ID: 736359
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H24FN3O/c24-21-10-5-8-19(16-21)22-11-2-1-3-14-27(22)23(28)20-9-4-7-18(15-20)17-26-13-6-12-25-26/h4-10,12-13,15-16,22H,1-3,11,14,17H2
• InChIKey: CNJBUPJADDQAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]azepane
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-[3-(pyrazol-1-ylmethyl)benzoyl]azepane
• Synonyms: 2-(3-fluorophenyl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6453247
• LogD (pH = 7.4): 4.645447
• Log P: 4.645448
• Molar Refractivity: 119.688 cm^3
• Polarizability: 40.881107 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.67
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4