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

• ChemBase ID: 494603
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1n(c(cc1CNC(=O)CC1C(=O)NCCN1CCC(C)C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)5-7-22-8-6-18-17(24)15(22)10-16(23)19-11-14-9-13(3)21(4)20-14/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,24)(H,19,23)
• InChIKey: UTJTVLOUVKKEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5963387
• LogD (pH = 7.4): -0.0011220614
• Log P: 0.30133158
• Molar Refractivity: 104.6365 cm^3
• Polarizability: 35.98771 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.0
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6