N-(2-fluoro-4-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase ID: 766623
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(C(=O)Nc1c(cc(cc1)C)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C20H20F2N4O/c1-12-3-8-18(17(22)9-12)25-20(27)13(2)23-10-15-11-24-26-19(15)14-4-6-16(21)7-5-14/h3-9,11,13,23H,10H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: IHCMKOHQXLWRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propanamide
• Synonyms: N-(2-fluoro-4-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.61163
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6106181
• LogD (pH = 7.4): 3.3435845
• Log P: 4.148729
• Molar Refractivity: 102.0874 cm^3
• Polarizability: 38.834377 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.17
• LOG S: -4.6
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6