N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 676147
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25FN4O2/c1-12-6-7-16(20)17(11-12)22-19(26)9-8-18(25)21-10-4-5-15-13(2)23-24-14(15)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: HEUWXEMATMLZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958034
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.198049
• LogD (pH = 7.4): 2.2014391
• Log P: 2.2014942
• Molar Refractivity: 101.188 cm^3
• Polarizability: 37.009018 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.57
• LOG S: -3.17
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8