5-(4-fluorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine

• ChemBase ID: 597478
• Molecular Formular: C13H13FN4
• Molecular Mass: 244.2675232
• Monoisotopic Mass: 244.11242466
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N1CCCC1
• InChI: InChI=1S/C13H13FN4/c14-11-5-3-10(4-6-11)12-9-15-17-13(16-12)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
• InChIKey: ASPZMQKJYKLIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(4-fluorophenyl)-3-(1-pyrrolidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4382563
• LogD (pH = 7.4): 2.438369
• Log P: 2.4383705
• Molar Refractivity: 69.4818 cm^3
• Polarizability: 26.032917 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.38
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2