N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 582297
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCCN1C1CCSCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4OS/c24-19(18-6-2-10-22(18)16-7-12-25-13-8-16)21-15-4-1-5-17(14-15)23-11-3-9-20-23/h1,3-5,9,11,14,16,18H,2,6-8,10,12-13H2,(H,21,24)
• InChIKey: JLGLALGURSDTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2184246
• LogD (pH = 7.4): 1.5324993
• Log P: 2.658687
• Molar Refractivity: 104.4511 cm^3
• Polarizability: 40.151424 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: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4