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

• ChemBase ID: 596430
• Molecular Formular: C20H17FN6O
• Molecular Mass: 376.3869832
• Monoisotopic Mass: 376.14478741
• SMILES: n1(ncc(c1)CNc1nc(c2ccc(cc2)OC)cnn1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN6O/c1-28-18-7-5-15(6-8-18)19-12-23-26-20(25-19)22-10-14-11-24-27(13-14)17-4-2-3-16(21)9-17/h2-9,11-13H,10H2,1H3,(H,22,25,26)
• InChIKey: ORPKIVXCXNAMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.753022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.049743
• LogD (pH = 7.4): 3.0499234
• Log P: 3.0499277
• Molar Refractivity: 107.1435 cm^3
• Polarizability: 40.422405 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.85
• LOG S: -5.68
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5