1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 503143
• Molecular Formular: C19H24N4OS2
• Molecular Mass: 388.55006
• Monoisotopic Mass: 388.13915341
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CSCCSC1
• Canonical SMILES: O=C(C1CCCN1C1CSCCSC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4OS2/c24-19(18-6-2-8-22(18)17-13-25-10-11-26-14-17)21-15-4-1-5-16(12-15)23-9-3-7-20-23/h1,3-5,7,9,12,17-18H,2,6,8,10-11,13-14H2,(H,21,24)
• InChIKey: WVFQREVGQLWKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36671263
• LogD (pH = 7.4): 2.1206021
• Log P: 2.7596364
• Molar Refractivity: 112.3574 cm^3
• Polarizability: 43.21208 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: 3.29
• LOG S: -3.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4