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

• ChemBase ID: 717088
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(c(n(nc1)C)C)CNc1nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCc1cnn(c1C)C
• InChI: InChI=1S/C16H17FN6O/c1-10-12(8-20-23(10)2)7-18-16-21-14(9-19-22-16)11-4-5-15(24-3)13(17)6-11/h4-6,8-9H,7H2,1-3H3,(H,18,21,22)
• InChIKey: PVLJULJAUPONOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5911746
• LogD (pH = 7.4): 1.5915241
• Log P: 1.5915306
• Molar Refractivity: 102.8349 cm^3
• Polarizability: 33.70208 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -4.43
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4