1-[(2-fluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402002
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H16FN5O/c20-16-6-2-1-4-14(16)11-25-12-18(23-24-25)19(26)22-10-13-5-3-7-17-15(13)8-9-21-17/h1-9,12,21H,10-11H2,(H,22,26)
• InChIKey: GAUHMQNGDHUKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-(1H-indol-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.659448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1708064
• LogD (pH = 7.4): 3.1707857
• Log P: 3.170807
• Molar Refractivity: 107.4496 cm^3
• Polarizability: 36.743336 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -5.15
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5