N-cyclobutyl-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 700382
• Molecular Formular: C13H13FN4
• Molecular Mass: 244.2675232
• Monoisotopic Mass: 244.11242466
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)NC1CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NC1CCC1
• InChI: InChI=1S/C13H13FN4/c14-10-6-4-9(5-7-10)12-8-15-18-13(17-12)16-11-2-1-3-11/h4-8,11H,1-3H2,(H,16,17,18)
• InChIKey: STLSFDZLAZCNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-cyclobutyl-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-cyclobutyl-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3073003
• LogD (pH = 7.4): 2.3074384
• Log P: 2.3074405
• Molar Refractivity: 69.5182 cm^3
• Polarizability: 26.033182 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.75
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3