{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 664663
• Molecular Formular: C23H23F2N5
• Molecular Mass: 407.4590264
• Monoisotopic Mass: 407.1921522
• SMILES: n1(nc(c(c1)CNCCCn1cncc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCCn1ccnc1
• InChI: InChI=1S/C23H23F2N5/c1-17-5-2-3-6-20(17)23-18(14-26-9-4-11-29-12-10-27-16-29)15-30(28-23)22-8-7-19(24)13-21(22)25/h2-3,5-8,10,12-13,15-16,26H,4,9,11,14H2,1H3
• InChIKey: CVICVDQVEFBXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69680446
• LogD (pH = 7.4): 2.1756423
• Log P: 4.4162006
• Molar Refractivity: 114.7118 cm^3
• Polarizability: 44.637856 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -6.16
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8