N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 400709
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3cc4c(cc3)cccc4)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H27N5O2/c30-23(26-14-21-19-6-3-7-20(19)27-28-21)13-22-24(31)25-10-11-29(22)15-16-8-9-17-4-1-2-5-18(17)12-16/h1-2,4-5,8-9,12,22H,3,6-7,10-11,13-15H2,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: CZCICWOXXRRKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6652551
• LogD (pH = 7.4): 1.780226
• Log P: 1.8529052
• Molar Refractivity: 119.8241 cm^3
• Polarizability: 46.813683 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.65
• LOG S: -2.96
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6