1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase ID: 399075
• Molecular Formular: C24H26FN5O
• Molecular Mass: 419.4945432
• Monoisotopic Mass: 419.2121387
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26FN5O/c25-21-8-6-18(7-9-21)16-30-17-23(26-27-30)24(31)29-11-3-10-28(12-13-29)22-14-19-4-1-2-5-20(19)15-22/h1-2,4-9,17,22H,3,10-16H2
• InChIKey: RMYNRAQBLRVVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87715024
• LogD (pH = 7.4): 2.6491308
• Log P: 3.5911171
• Molar Refractivity: 129.9101 cm^3
• Polarizability: 44.357162 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: 2.58
• LOG S: -4.53
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4