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

• ChemBase ID: 421347
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: N1(C(=O)c2ncsc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cscn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H17N5O2S/c24-17(16-6-2-8-22(16)18(25)15-11-26-12-19-15)21-13-4-1-5-14(10-13)23-9-3-7-20-23/h1,3-5,7,9-12,16H,2,6,8H2,(H,21,24)
• InChIKey: SQJZBVORRLPXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9316813
• LogD (pH = 7.4): 1.9317373
• Log P: 1.9317389
• Molar Refractivity: 99.7761 cm^3
• Polarizability: 37.329727 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -4.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4