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

• ChemBase ID: 379072
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: n1(ncc(c1)CNc1nc(c2cc(c(cc2)OC)F)cnn1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H19FN6O/c1-29-20-8-7-17(9-18(20)22)19-12-24-27-21(26-19)23-10-16-11-25-28(14-16)13-15-5-3-2-4-6-15/h2-9,11-12,14H,10,13H2,1H3,(H,23,26,27)
• InChIKey: FPOWJZYDMNSAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743463
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1162581
• LogD (pH = 7.4): 3.1164382
• Log P: 3.1164422
• Molar Refractivity: 122.2978 cm^3
• Polarizability: 41.51078 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -5.66
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6