N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 625746
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C23H27N5O2/c1-16-12-19(26-27(16)2)14-25-22(29)13-21-23(30)24-10-11-28(21)15-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,12,21H,10-11,13-15H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: DTUFPYBJKKTBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1498424
• LogD (pH = 7.4): 1.2450185
• Log P: 1.4043633
• Molar Refractivity: 127.2771 cm^3
• Polarizability: 45.701138 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -2.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6