N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 330854
• Molecular Formular: C18H14N6OS
• Molecular Mass: 362.40836
• Monoisotopic Mass: 362.0949801
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2sc(nc2)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H14N6OS/c25-17(15-9-5-4-8-14(15)16-21-23-24-22-16)19-10-13-11-20-18(26-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,25)(H,21,22,23,24)
• InChIKey: FTYSCHMFQXVODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1351233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6796225
• LogD (pH = 7.4): 1.266143
• Log P: 2.7764714
• Molar Refractivity: 122.102 cm^3
• Polarizability: 37.989216 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.27