(4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 731055
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)[C@H]1N(CSC1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C16H20N4O2S/c1-20-10-23-9-14(20)16(21)17-7-12-8-18-19-15(12)11-3-5-13(22-2)6-4-11/h3-6,8,14H,7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t14-/m0/s1
• InChIKey: SVUADUQSIGIQFA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide
• Synonyms: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3212578
• LogD (pH = 7.4): 1.464929
• Log P: 1.4671054
• Molar Refractivity: 92.3651 cm^3
• Polarizability: 36.716232 Å^3
• Polar Surface Area: 70.25 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: 0.91
• LOG S: -2.4
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5