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

• ChemBase ID: 737491
• Molecular Formular: C22H23ClFN5O
• Molecular Mass: 427.9023232
• Monoisotopic Mass: 427.15751628
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H23ClFN5O/c23-19-6-2-1-5-17(19)14-29-15-20(26-27-29)22(30)25-13-21(28-11-3-4-12-28)16-7-9-18(24)10-8-16/h1-2,5-10,15,21H,3-4,11-14H2,(H,25,30)
• InChIKey: ZQKAJOHWZNHXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1835866
• LogD (pH = 7.4): 3.8146858
• Log P: 4.160299
• Molar Refractivity: 126.3982 cm^3
• Polarizability: 43.45358 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -4.66
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7