5-(2,6-dimethoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 570899
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCn1nccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCn1cccn1)OC
• InChI: InChI=1S/C16H18N6O2/c1-23-13-5-3-6-14(24-2)15(13)12-11-18-21-16(20-12)17-8-10-22-9-4-7-19-22/h3-7,9,11H,8,10H2,1-2H3,(H,17,20,21)
• InChIKey: SXMHLSHPZQADLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235648
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1686971
• LogD (pH = 7.4): 1.1688412
• Log P: 1.1688437
• Molar Refractivity: 103.4084 cm^3
• Polarizability: 34.800484 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -3.71
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 5