1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 320092
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Sc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3OS/c1-4-5-16-14-19(22(3)21-16)20(24)23-12-10-18(11-13-23)25-17-8-6-15(2)7-9-17/h6-9,14,18H,4-5,10-13H2,1-3H3
• InChIKey: FLOVCCDFZJFXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine
• Synonyms: 4-[(4-methylphenyl)thio]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6394498
• LogD (pH = 7.4): 3.639538
• Log P: 3.6395392
• Molar Refractivity: 116.9496 cm^3
• Polarizability: 40.06237 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -4.31
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5