{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 605309
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C19H22FN5/c1-13-18(11-24(4)15(3)19-9-10-21-12-22-19)14(2)25(23-13)17-7-5-16(20)6-8-17/h5-10,12,15H,11H2,1-4H3
• InChIKey: GUOLDCNIIDDYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8768864
• LogD (pH = 7.4): 2.8727841
• Log P: 2.9252934
• Molar Refractivity: 98.1686 cm^3
• Polarizability: 37.267845 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -2.81
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5