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

• ChemBase ID: 362139
• Molecular Formular: C16H18FN5
• Molecular Mass: 299.3460232
• Monoisotopic Mass: 299.15462382
• SMILES: n1(ncc(c1)CNC(Cn1nccc1)C)c1cc(F)ccc1
• Canonical SMILES: CC(Cn1cccn1)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C16H18FN5/c1-13(11-21-7-3-6-19-21)18-9-14-10-20-22(12-14)16-5-2-4-15(17)8-16/h2-8,10,12-13,18H,9,11H2,1H3
• InChIKey: NKPPKVOGMOQJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42228308
• LogD (pH = 7.4): 1.2397205
• Log P: 2.406271
• Molar Refractivity: 95.2953 cm^3
• Polarizability: 32.267082 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.23
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6