5-(2-methylphenyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 558748
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: n1c(nncc1c1c(C)cccc1)NCCCn1nccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCCn1cccn1
• InChI: InChI=1S/C16H18N6/c1-13-6-2-3-7-14(13)15-12-18-21-16(20-15)17-8-4-10-22-11-5-9-19-22/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,17,20,21)
• InChIKey: OAKSQPNGBKGNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-methylphenyl)-N-[3-(pyrazol-1-yl)propyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2-methylphenyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0572958
• LogD (pH = 7.4): 2.0575638
• Log P: 2.0575674
• Molar Refractivity: 100.3886 cm^3
• Polarizability: 33.367054 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -4.38
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6