1-cycloheptyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 406216
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-25(12-14-8-6-7-11-16(14)19(20,21)22)18(27)17-13-26(24-23-17)15-9-4-2-3-5-10-15/h6-8,11,13,15H,2-5,9-10,12H2,1H3
• InChIKey: MXJKWXYUTFXWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cycloheptyl-N-methyl-N-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5502334
• LogD (pH = 7.4): 4.5502334
• Log P: 4.5502334
• Molar Refractivity: 108.0197 cm^3
• Polarizability: 35.55625 Å^3
• Polar Surface Area: 51.02 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: 4.05
• LOG S: -5.2
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4