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

• ChemBase ID: 857940
• Molecular Formular: C24H26FN5
• Molecular Mass: 403.4951432
• Monoisotopic Mass: 403.21722408
• SMILES: n1(c(c(cn1)C(NCc1cc(n2nc(cc2C)C)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H26FN5/c1-16-11-17(2)29(28-16)22-9-5-7-20(12-22)14-26-18(3)24-15-27-30(19(24)4)23-10-6-8-21(25)13-23/h5-13,15,18,26H,14H2,1-4H3
• InChIKey: YFEVLPGZIFHNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.563985
• LogD (pH = 7.4): 3.1403933
• Log P: 4.5174747
• Molar Refractivity: 120.1681 cm^3
• Polarizability: 46.075665 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: 5
• H Donor: 1
• Log P: 4.19
• LOG S: -7.14
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6