N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylbutanediamide

• ChemBase ID: 625288
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1([nH]nc(c1)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C)C1CC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-3-6-15(20)17(9-12)21-18(25)7-8-19(26)24(2)11-14-10-16(23-22-14)13-4-5-13/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZIYZSFSJXFLQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylbutanediamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylsuccinamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.955326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.06569
• LogD (pH = 7.4): 2.0657983
• Log P: 2.0658114
• Molar Refractivity: 98.8084 cm^3
• Polarizability: 36.36746 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.28
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7