1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole

• ChemBase ID: 446477
• Molecular Formular: C14H14ClFN4O
• Molecular Mass: 308.7385632
• Monoisotopic Mass: 308.08401699
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C14H14ClFN4O/c15-12-7-11(16)4-3-10(12)8-20-9-13(17-18-20)14(21)19-5-1-2-6-19/h3-4,7,9H,1-2,5-6,8H2
• InChIKey: QYGQVKWHZYMRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)-1,2,3-triazole
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.58109
• LogD (pH = 7.4): 2.58109
• Log P: 2.58109
• Molar Refractivity: 88.993 cm^3
• Polarizability: 28.76157 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.73
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3