1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methanesulfonylethyl)piperazine

• ChemBase ID: 401525
• Molecular Formular: C17H30N4O3S
• Molecular Mass: 370.5101
• Monoisotopic Mass: 370.20386184
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCS(=O)(=O)C)CC(C)C
• InChI: InChI=1S/C17H30N4O3S/c1-5-21-16(13-15(18-21)12-14(2)3)17(22)20-8-6-19(7-9-20)10-11-25(4,23)24/h13-14H,5-12H2,1-4H3
• InChIKey: GLCYQAMABUHSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methanesulfonylethyl)piperazine
• IUPAC Traditional name: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methanesulfonylethyl)piperazine
• Synonyms: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.020119011
• LogD (pH = 7.4): 0.0650126
• Log P: 0.066213265
• Molar Refractivity: 110.9448 cm^3
• Polarizability: 38.76626 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.37
• LOG S: -2.9
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7