1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 555328
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H24FN5O/c1-22-14-20-21-17(22)7-8-18(25)24-10-2-9-23(11-12-24)13-15-3-5-16(19)6-4-15/h3-6,14H,2,7-13H2,1H3
• InChIKey: KAZJAYYUJJBZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3806036
• LogD (pH = 7.4): 0.19680683
• Log P: 0.48059157
• Molar Refractivity: 96.8198 cm^3
• Polarizability: 35.874714 Å^3
• Polar Surface Area: 54.26 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: 1.02
• LOG S: -2.59
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5