2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 328362
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)CC1C=CCC1)C
• Canonical SMILES: CN(C(=O)CC1CCC=C1)Cc1cc([nH]n1)CCC
• InChI: InChI=1S/C15H23N3O/c1-3-6-13-10-14(17-16-13)11-18(2)15(19)9-12-7-4-5-8-12/h4,7,10,12H,3,5-6,8-9,11H2,1-2H3,(H,16,17)
• InChIKey: NJLSJZKVJAYCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• Synonyms: 2-cyclopent-2-en-1-yl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1893172
• LogD (pH = 7.4): 2.1894567
• Log P: 2.1894586
• Molar Refractivity: 78.6047 cm^3
• Polarizability: 29.389183 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: 2.3
• LOG S: -3.07
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6