N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 419013
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: n1(nccc1)c1cc(C(=O)NCCc2nc(sc2)CSC)ccc1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H18N4OS2/c1-23-12-16-20-14(11-24-16)6-8-18-17(22)13-4-2-5-15(10-13)21-9-3-7-19-21/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,22)
• InChIKey: GHBDOBMYZKYWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5716138
• LogD (pH = 7.4): 2.5717685
• Log P: 2.5717707
• Molar Refractivity: 99.3139 cm^3
• Polarizability: 38.035446 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.78
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7