4-cyclobutaneamido-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 400192
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)CNC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-11-14(2)24(23-13)15(3)12-21-19(25)17-7-9-18(10-8-17)22-20(26)16-5-4-6-16/h7-11,15-16H,4-6,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: PFFIXCQFARVKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4839358
• LogD (pH = 7.4): 2.4866893
• Log P: 2.4867249
• Molar Refractivity: 114.0487 cm^3
• Polarizability: 38.289803 Å^3
• Polar Surface Area: 76.02 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: 2.3
• LOG S: -3.75
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6