3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase ID: 564820
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCc1c([nH]nc1C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22FN5O/c1-12-17(13(2)23-22-12)8-9-18(26)25(3)11-15-10-21-24-19(15)14-4-6-16(20)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: FAQIVMZSUXLHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylpropanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0661445
• LogD (pH = 7.4): 2.0696013
• Log P: 2.0696733
• Molar Refractivity: 100.5409 cm^3
• Polarizability: 38.064125 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -3.03
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6