1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 366036
• Molecular Formular: C20H16F3N5O
• Molecular Mass: 399.3691496
• Monoisotopic Mass: 399.13069482
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H16F3N5O/c1-27(9-14-8-12-7-13(21)5-6-18(12)24-14)20(29)19-11-28(26-25-19)10-15-16(22)3-2-4-17(15)23/h2-8,11,24H,9-10H2,1H3
• InChIKey: KHLNCKUPGFNBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.722304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5998878
• LogD (pH = 7.4): 3.5998878
• Log P: 3.5998878
• Molar Refractivity: 112.6566 cm^3
• Polarizability: 38.01049 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -5.34