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

• ChemBase ID: 361727
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC(Cc2cscc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)Cn1nnnc1C)Cc1cscc1
• InChI: InChI=1S/C17H19N5OS/c1-12(9-15-7-8-24-11-15)18-17(23)16-5-3-14(4-6-16)10-22-13(2)19-20-21-22/h3-8,11-12H,9-10H2,1-2H3,(H,18,23)
• InChIKey: OGLKSBAASJOHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• Synonyms: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.05

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.120181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4847164
• LogD (pH = 7.4): 2.4847171
• Log P: 2.4847171
• Molar Refractivity: 107.4552 cm^3
• Polarizability: 35.132206 Å^3
• Polar Surface Area: 72.7 Å^2