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

• ChemBase ID: 348989
• Molecular Formular: C9H12N6OS
• Molecular Mass: 252.29618
• Monoisotopic Mass: 252.07933003
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1nnn[nH]1)C
• InChI: InChI=1S/C9H12N6OS/c1-3-7-11-5(2)8(17-7)9(16)10-4-6-12-14-15-13-6/h3-4H2,1-2H3,(H,10,16)(H,12,13,14,15)
• InChIKey: RLKKXZGJKSVGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1133733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3542141
• LogD (pH = 7.4): -1.7556949
• Log P: -0.15280548
• Molar Refractivity: 64.8849 cm^3
• Polarizability: 22.991373 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.13
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4