N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 618841
• Molecular Formular: C18H16F3N5O2S
• Molecular Mass: 423.4121496
• Monoisotopic Mass: 423.09768044
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F)NCc1cccs1
• InChI: InChI=1S/C18H16F3N5O2S/c19-18(20,21)14-6-2-1-5-13(14)16(27)22-7-8-26-11-15(24-25-26)17(28)23-10-12-4-3-9-29-12/h1-6,9,11H,7-8,10H2,(H,22,27)(H,23,28)
• InChIKey: QELJPGIQFOGOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-thienylmethyl)-1-(2-{[2-(trifluoromethyl)benzoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.566141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8716364
• LogD (pH = 7.4): 2.8716106
• Log P: 2.8716369
• Molar Refractivity: 112.4618 cm^3
• Polarizability: 36.615025 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -6.4
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7