2-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase ID: 683490
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-9-14(2)15(16(10-13)24-7-4-5-22-24)12-23-8-6-21-19(26)17(23)11-18(25)20-3/h4-5,7,9-10,17H,6,8,11-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: SRMFTFOYBNEKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• Synonyms: 2-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2991152
• LogD (pH = 7.4): 0.979889
• Log P: 1.0941814
• Molar Refractivity: 101.1275 cm^3
• Polarizability: 38.877644 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.21
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5