2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide

• ChemBase ID: 818002
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)NC(=O)c1n[nH]c2c1CCC2)N(C)C
• InChI: InChI=1S/C17H20N4O2/c1-21(2)17(23)14(11-7-4-3-5-8-11)18-16(22)15-12-9-6-10-13(12)19-20-15/h3-5,7-8,14H,6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PLXHHEPGSHWSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide
• IUPAC Traditional name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide
• Synonyms: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5641938
• LogD (pH = 7.4): 1.5641967
• Log P: 1.5641979
• Molar Refractivity: 88.3193 cm^3
• Polarizability: 32.797832 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.29
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4