ethyl 5-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 533175
• Molecular Formular: C20H24N4O4S
• Molecular Mass: 416.49396
• Monoisotopic Mass: 416.15182627
• SMILES: c1(n(c2nc(cs2)c2ccc(cc2)OC)ncc1C(=O)OCC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1c(cnn1c1scc(n1)c1ccc(cc1)OC)C(=O)OCC)C
• InChI: InChI=1S/C20H24N4O4S/c1-4-28-19(26)16-11-21-24(18(16)12-23(2)9-10-25)20-22-17(13-29-20)14-5-7-15(27-3)8-6-14/h5-8,11,13,25H,4,9-10,12H2,1-3H3
• InChIKey: HOJIOEABCHETMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593102
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7300329
• LogD (pH = 7.4): 2.7526016
• Log P: 2.8090923
• Molar Refractivity: 111.8152 cm^3
• Polarizability: 43.775944 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.3
• LOG S: -3.29
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7