N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 865573
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(Sc2c(NC(=O)N3CC(C(=O)N)CCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O2S/c1-11-16(12(2)22-21-11)26-15-8-4-3-7-14(15)20-18(25)23-9-5-6-13(10-23)17(19)24/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: LARCPQDSCWYKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide
• Synonyms: N~1~-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305504
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5694375
• LogD (pH = 7.4): 1.5706822
• Log P: 1.5707033
• Molar Refractivity: 105.5539 cm^3
• Polarizability: 39.02342 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.42
• LOG S: -3.14
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4