N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 740336
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22FN5O/c22-17-10-8-16(9-11-17)20(26-12-4-5-13-26)14-23-21(28)19-15-27(25-24-19)18-6-2-1-3-7-18/h1-3,6-11,15,20H,4-5,12-14H2,(H,23,28)
• InChIKey: FMXZTOBFJVPSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5250297
• LogD (pH = 7.4): 3.1509328
• Log P: 3.4897392
• Molar Refractivity: 106.4391 cm^3
• Polarizability: 40.460606 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: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.79
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6