methyl 4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 689322
• Molecular Formular: C15H16N4O2S2
• Molecular Mass: 348.44314
• Monoisotopic Mass: 348.07146777
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(sc1)c1sccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H16N4O2S2/c1-19(7-10-6-16-18-13(10)15(20)21-2)8-11-9-23-14(17-11)12-4-3-5-22-12/h3-6,9H,7-8H2,1-2H3,(H,16,18)
• InChIKey: NWOISSWRWXCCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.970523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.376989
• LogD (pH = 7.4): 2.6682975
• Log P: 2.67481
• Molar Refractivity: 101.2317 cm^3
• Polarizability: 34.98115 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.73