5-(4-methoxyphenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 835885
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-27-17-9-7-14(8-10-17)18-13-23-26-20(24-18)21-11-16-12-22-25-19(16)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,22,25)(H,21,24,26)
• InChIKey: NORDRWGOIOAGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1583998
• LogD (pH = 7.4): 3.1586614
• Log P: 3.1586668
• Molar Refractivity: 107.017 cm^3
• Polarizability: 41.492035 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -4.67
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 5