1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane

• ChemBase ID: 575795
• Molecular Formular: C20H25ClFN5O
• Molecular Mass: 405.8968032
• Monoisotopic Mass: 405.17316635
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H25ClFN5O/c21-18-12-16(22)7-6-15(18)13-27-14-19(23-24-27)20(28)26-9-3-8-25(10-11-26)17-4-1-2-5-17/h6-7,12,14,17H,1-5,8-11,13H2
• InChIKey: GIACVXPPYATNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• IUPAC Traditional name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• Synonyms: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-cyclopentyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46423465
• LogD (pH = 7.4): 2.189361
• Log P: 3.4370737
• Molar Refractivity: 118.7807 cm^3
• Polarizability: 40.54022 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -3.57
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4