{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase ID: 545824
• Molecular Formular: C16H15F2N5
• Molecular Mass: 315.3206064
• Monoisotopic Mass: 315.12955195
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1cnc(cn1)C
• InChI: InChI=1S/C16H15F2N5/c1-10-5-21-13(9-20-10)8-19-6-11-7-22-23-16(11)14-3-2-12(17)4-15(14)18/h2-5,7,9,19H,6,8H2,1H3,(H,22,23)
• InChIKey: ZEFWHAJFIZTUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• Synonyms: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32063407
• LogD (pH = 7.4): 1.3045912
• Log P: 1.6562285
• Molar Refractivity: 82.5585 cm^3
• Polarizability: 32.178654 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -3.38
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5