N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-acetamidopyrrolidine-1-carboxamide

• ChemBase ID: 836599
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(Sc2c(NC(=O)N3CC(NC(=O)C)CC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O2S/c1-11-17(12(2)22-21-11)26-16-7-5-4-6-15(16)20-18(25)23-9-8-14(10-23)19-13(3)24/h4-7,14H,8-10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: IPYXPNNOINRBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-acetamidopyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-acetamidopyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1174266
• LogD (pH = 7.4): 1.1186713
• Log P: 1.1186924
• Molar Refractivity: 105.464 cm^3
• Polarizability: 39.02342 Å^3
• Polar Surface Area: 90.12 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: 1.17
• LOG S: -2.92
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4