N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 590742
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-24(2)19(10-4-3-5-11-19)14-21-18(26)17-13-25(23-22-17)12-15-6-8-16(20)9-7-15/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,21,26)
• InChIKey: OSHYGCVRUPMGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28847957
• LogD (pH = 7.4): 1.018471
• Log P: 3.0892556
• Molar Refractivity: 110.6734 cm^3
• Polarizability: 37.50674 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.02
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5