N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase ID: 634616
• Molecular Formular: C14H13N5OS
• Molecular Mass: 299.35092
• Monoisotopic Mass: 299.08408106
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)c2cscc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cscc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H13N5OS/c1-19(14(20)12-5-6-21-9-12)8-10-3-2-4-11(7-10)13-15-17-18-16-13/h2-7,9H,8H2,1H3,(H,15,16,17,18)
• InChIKey: XOWANCPYILRMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thiophene-3-carboxamide
• Synonyms: N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9669578
• LogD (pH = 7.4): 0.4582613
• Log P: 2.0567133
• Molar Refractivity: 94.0104 cm^3
• Polarizability: 30.453451 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4