N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 693168
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN1Cc1cscc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4OS/c24-19(18-6-2-9-22(18)13-15-7-11-25-14-15)21-16-4-1-5-17(12-16)23-10-3-8-20-23/h1,3-5,7-8,10-12,14,18H,2,6,9,13H2,(H,21,24)
• InChIKey: CITCLSXJBPPUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(3-thienylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2946056
• LogD (pH = 7.4): 2.942225
• Log P: 3.310942
• Molar Refractivity: 101.7164 cm^3
• Polarizability: 38.688183 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -4.18
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5