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

• ChemBase ID: 597814
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1(nc(cs1)CNC(=O)c1cn(nc1)C(C)C)N1CCOCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-11(2)20-9-12(7-17-20)14(21)16-8-13-10-23-15(18-13)19-3-5-22-6-4-19/h7,9-11H,3-6,8H2,1-2H3,(H,16,21)
• InChIKey: ZGLRYEPUZJMNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.3791 cm^3
• Polarizability: 33.178696 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.201142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2869672
• LogD (pH = 7.4): 1.2873311
• Log P: 1.2873365

供应商提供(Chembridge)

• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.73