N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 828809
• Molecular Formular: C20H16FN5S
• Molecular Mass: 377.4379432
• Monoisotopic Mass: 377.11104476
• SMILES: n1c(scc1CNc1nc(c2cc(F)ccc2)cnn1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H16FN5S/c21-16-8-4-7-15(10-16)18-12-23-26-20(25-18)22-11-17-13-27-19(24-17)9-14-5-2-1-3-6-14/h1-8,10,12-13H,9,11H2,(H,22,25,26)
• InChIKey: SYLZHNRGOWYVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.912937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8189626
• LogD (pH = 7.4): 3.8194308
• Log P: 3.8194497
• Molar Refractivity: 106.1674 cm^3
• Polarizability: 39.960007 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -6.13
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6