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

• ChemBase ID: 533777
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: n1(nc(c(c1)CNCCCn1nccc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCCn1cccn1)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O/c1-30-20-10-8-18(9-11-20)23-19(16-25-12-4-14-28-15-5-13-26-28)17-29(27-23)22-7-3-2-6-21(22)24/h2-3,5-11,13,15,17,25H,4,12,14,16H2,1H3
• InChIKey: AXVLYQPTZFKQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73859304
• LogD (pH = 7.4): 1.7550542
• Log P: 3.9250603
• Molar Refractivity: 126.9693 cm^3
• Polarizability: 45.74664 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -5.6
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8