N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 673634
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1n[nH]c2c1CCC2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O/c1-15(2)14-23(13-7-10-16-8-4-3-5-9-16)20(24)19-17-11-6-12-18(17)21-22-19/h3-5,8-9,15H,6,11-14H2,1-2H3,(H,21,22)
• InChIKey: UDZUOEAWOBQPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8816595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1756682
• LogD (pH = 7.4): 4.175672
• Log P: 4.175672
• Molar Refractivity: 95.1466 cm^3
• Polarizability: 35.996006 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.17
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6