N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 525317
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: n1(c(c(cn1)C(NC(=O)CN(Cc1ccncc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H24FN5O/c1-15(25-21(28)14-26(3)13-17-7-9-23-10-8-17)20-12-24-27(16(20)2)19-6-4-5-18(22)11-19/h4-12,15H,13-14H2,1-3H3,(H,25,28)
• InChIKey: YELHCKPTMVTMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83725077
• LogD (pH = 7.4): 2.062554
• Log P: 2.160817
• Molar Refractivity: 108.0065 cm^3
• Polarizability: 41.291763 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7