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

• ChemBase ID: 320054
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H25N3OS/c1-3-5-15-13-18(21-20-15)19(23)22-10-8-16(9-11-22)24-17-7-4-6-14(2)12-17/h4,6-7,12-13,16H,3,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: GMANIXDLYNPALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5157182
• LogD (pH = 7.4): 3.5140543
• Log P: 3.5158632
• Molar Refractivity: 101.7336 cm^3
• Polarizability: 38.302074 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5