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

• ChemBase ID: 725894
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: C(=O)(C1N(CCCn2nccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN1CCCn1cccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c26-20(23-17-7-5-16(6-8-17)18-14-27-15-21-18)19-4-1-10-24(19)11-3-13-25-12-2-9-22-25/h2,5-9,12,14-15,19H,1,3-4,10-11,13H2,(H,23,26)
• InChIKey: YDYLMIUHTCOCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19951618
• LogD (pH = 7.4): 1.9673859
• Log P: 2.7016175
• Molar Refractivity: 119.4667 cm^3
• Polarizability: 42.094917 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7