2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 498203
• Molecular Formular: C8H10N6OS
• Molecular Mass: 238.2696
• Monoisotopic Mass: 238.06367997
• SMILES: c1(nc(sc1C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCc1nnn[nH]1)C
• InChI: InChI=1S/C8H10N6OS/c1-4-7(10-5(2)16-4)8(15)9-3-6-11-13-14-12-6/h3H2,1-2H3,(H,9,15)(H,11,12,13,14)
• InChIKey: VLMMIPUDXOCAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2,5-dimethyl-N-(1H-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1131043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2868426
• LogD (pH = 7.4): -1.6883291
• Log P: -0.08543979
• Molar Refractivity: 60.5667 cm^3
• Polarizability: 21.177551 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.78
• LOG S: -1.57
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3