N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase ID: 396270
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(c1[nH]nc(n1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C17H18N4OS/c1-17(2,19-15(22)13-9-6-10-23-13)16-18-14(20-21-16)11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: WOEVRMHBLOZSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)propan-2-yl]thiophene-2-carboxamide
• Synonyms: N-[1-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methylethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.565489
• LogD (pH = 7.4): 3.5506792
• Log P: 3.5657082
• Molar Refractivity: 92.2776 cm^3
• Polarizability: 34.234264 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5