N'-(3-chloro-4-fluorophenyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]butanediamide

• ChemBase ID: 426553
• Molecular Formular: C16H18ClFN4O2
• Molecular Mass: 352.7911232
• Monoisotopic Mass: 352.11023174
• SMILES: n1(nccc1)CC(NC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(NC(Cn1cccn1)C)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H18ClFN4O2/c1-11(10-22-8-2-7-19-22)20-15(23)5-6-16(24)21-12-3-4-14(18)13(17)9-12/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: JAJSIFKFNHPVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]butanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-[1-(pyrazol-1-yl)propan-2-yl]succinamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8453231
• LogD (pH = 7.4): 1.8454531
• Log P: 1.8454549
• Molar Refractivity: 100.9656 cm^3
• Polarizability: 33.69724 Å^3
• Polar Surface Area: 76.02 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: 2.57
• LOG S: -3.97
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7