1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 548846
• Molecular Formular: C17H29N3OS
• Molecular Mass: 323.49666
• Monoisotopic Mass: 323.20313356
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C17H29N3OS/c1-5-20-16(10-15(18-20)9-13(2)3)17(21)19-8-6-7-14(11-19)12-22-4/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: OYSJBFFIOWQWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9979177
• LogD (pH = 7.4): 2.9979959
• Log P: 2.9979968
• Molar Refractivity: 105.9504 cm^3
• Polarizability: 36.08571 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.94
• LOG S: -3.22
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6