5-(4-methoxyphenyl)-N-(3-phenylpropyl)-1,2,4-triazin-3-amine

• ChemBase ID: 711708
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-24-17-11-9-16(10-12-17)18-14-21-23-19(22-18)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,22,23)
• InChIKey: KHLOEIRBUOQAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5544631
• LogD (pH = 7.4): 3.5546348
• Log P: 3.554637
• Molar Refractivity: 97.9214 cm^3
• Polarizability: 37.33809 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.81
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6