1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane

• ChemBase ID: 842437
• Molecular Formular: C19H28FN5
• Molecular Mass: 345.4575232
• Monoisotopic Mass: 345.23287414
• SMILES: N1(C(CN(CCn2ncnc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCn1cncn1)C
• InChI: InChI=1S/C19H28FN5/c1-16(2)19-13-23(10-11-25-15-21-14-22-25)8-3-9-24(19)12-17-4-6-18(20)7-5-17/h4-7,14-16,19H,3,8-13H2,1-2H3
• InChIKey: IGQDXFIQTQBFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8580412
• LogD (pH = 7.4): 0.6806583
• Log P: 2.8115554
• Molar Refractivity: 111.3135 cm^3
• Polarizability: 37.996483 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.69
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6