N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 431978
• Molecular Formular: C17H19FN6
• Molecular Mass: 326.3713632
• Monoisotopic Mass: 326.16552286
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2ccc(cc2)F)cnn1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN6/c1-11-8-13(3)24(23-11)10-12(2)20-17-21-16(9-19-22-17)14-4-6-15(18)7-5-14/h4-9,12H,10H2,1-3H3,(H,20,21,22)
• InChIKey: JTGSQDGDWGPVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3712976
• LogD (pH = 7.4): 2.3743541
• Log P: 2.3743947
• Molar Refractivity: 104.8584 cm^3
• Polarizability: 34.769882 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -5.23
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5