1-[(4-methoxyphenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 428010
• Molecular Formular: C15H18N8O2S
• Molecular Mass: 374.42082
• Monoisotopic Mass: 374.12734286
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N8O2S/c1-22-15(18-19-21-22)26-8-7-16-14(24)13-10-23(20-17-13)9-11-3-5-12(25-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,24)
• InChIKey: KXFNPEIZTQWWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-methoxybenzyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712062
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2811667
• LogD (pH = 7.4): 1.2811483
• Log P: 1.281167
• Molar Refractivity: 121.9983 cm^3
• Polarizability: 36.26749 Å^3
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -3.49
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 8