5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 731939
• Molecular Formular: C17H13ClF2N4
• Molecular Mass: 346.7617264
• Monoisotopic Mass: 346.07968056
• SMILES: c1(c(c(ccc1F)C)F)CNc1nc(c2ccc(cc2)Cl)cnn1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H13ClF2N4/c1-10-2-7-14(19)13(16(10)20)8-21-17-23-15(9-22-24-17)11-3-5-12(18)6-4-11/h2-7,9H,8H2,1H3,(H,21,23,24)
• InChIKey: RNFVNOIFOKOBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(4-chlorophenyl)-N-(2,6-difluoro-3-methylbenzyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5963545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.381831
• LogD (pH = 7.4): 4.381944
• Log P: 4.3819485
• Molar Refractivity: 92.381 cm^3
• Polarizability: 34.155735 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -5.87
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4