2-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 795567
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-23-10-14-8-13(20-21-14)9-18-17(22)15-11-24-16(19-15)7-12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: LFHVERKVCCIQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.955477
• LogD (pH = 7.4): 1.9554985
• Log P: 1.9555167
• Molar Refractivity: 93.2545 cm^3
• Polarizability: 34.947468 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7