N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 532698
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O2S/c24-17(15-11-20-22-16(15)13-4-2-1-3-5-13)19-10-14-12-26-18(21-14)23-6-8-25-9-7-23/h1-5,11-12H,6-10H2,(H,19,24)(H,20,22)
• InChIKey: KNYYNQXHWHAUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4229524
• LogD (pH = 7.4): 2.4220347
• Log P: 2.423353
• Molar Refractivity: 100.7599 cm^3
• Polarizability: 38.60456 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5