N-{4-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide

• ChemBase ID: 828319
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1c(NC(=O)C2CCCCC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)Cc1c(C)[nH][nH]c1=O)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-12-8-9-16(22-19(26)14-6-4-3-5-7-14)17(10-12)21-18(25)11-15-13(2)23-24-20(15)27/h8-10,14H,3-7,11H2,1-2H3,(H,21,25)(H,22,26)(H2,23,24,27)
• InChIKey: MBCGIONDXQRFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{4-methyl-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]phenyl}cyclohexanecarboxamide
• Synonyms: N-(4-methyl-2-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}phenyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.918607
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.212502
• LogD (pH = 7.4): 2.1069067
• Log P: 2.2140565
• Molar Refractivity: 117.4679 cm^3
• Polarizability: 39.0916 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 5