1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 441057
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-3-26-15(2)17(11-23-26)12-25-10-4-5-20(25)21(27)24-18-8-6-16(7-9-18)19-13-28-14-22-19/h6-9,11,13-14,20H,3-5,10,12H2,1-2H3,(H,24,27)
• InChIKey: SCPRUJMRSRJZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5579975
• LogD (pH = 7.4): 2.9587016
• Log P: 3.1207793
• Molar Refractivity: 125.0232 cm^3
• Polarizability: 43.854015 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -4.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5