N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 652206
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-21-17(16(11-19-21)15-8-4-3-5-9-15)20-18(23)22-10-6-7-14(12-22)13-24-2/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: RZSHPRQRBKXIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-4-phenylpyrazol-3-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.947704
• LogD (pH = 7.4): 2.9477336
• Log P: 2.9477348
• Molar Refractivity: 111.8071 cm^3
• Polarizability: 39.253498 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.14
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4