[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 631775
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc(nn1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H21FN4/c1-15-11-19(23(2)22-15)14-24(13-17-7-9-21-10-8-17)12-16-3-5-18(20)6-4-16/h3-11H,12-14H2,1-2H3
• InChIKey: YYLLLXCFSRGEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2,5-dimethylpyrazol-3-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.507419
• LogD (pH = 7.4): 2.6824498
• Log P: 2.7678497
• Molar Refractivity: 105.2578 cm^3
• Polarizability: 35.638203 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -1.34
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6