N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]acetamide

• ChemBase ID: 504703
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-3-4-6-16(14)22-19(27)23-17-7-10-21-25(17)15-8-11-24(12-9-15)13-18(26)20-2/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,20,26)(H2,22,23,27)
• InChIKey: BIUIUILAIHVFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]acetamide
• Synonyms: N-methyl-2-{4-[5-({[(2-methylphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.0707505
• Molar Refractivity: 117.5053 cm^3
• Polarizability: 39.332245 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.707377
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77906096
• LogD (pH = 7.4): 0.7925009

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -3.54
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3