{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 771609
• Molecular Formular: C16H19FN6
• Molecular Mass: 314.3606632
• Monoisotopic Mass: 314.16552286
• SMILES: n1(c(nnc1)CNCc1c(n[nH]c1)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN6/c1-2-7-23-11-20-21-15(23)10-18-8-13-9-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,9,11,18H,2,7-8,10H2,1H3,(H,19,22)
• InChIKey: YAUTTXPFMRPPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29840818
• LogD (pH = 7.4): 1.67893
• Log P: 1.8332806
• Molar Refractivity: 89.2539 cm^3
• Polarizability: 33.907974 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -0.86
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7