5-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 415780
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCn1nncc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C15H20N4OS/c1-11-3-4-13-12(9-11)10-14(21-13)15(20)16-5-2-7-19-8-6-17-18-19/h6,8,10-11H,2-5,7,9H2,1H3,(H,16,20)
• InChIKey: GGOSHKSVVQHJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(1,2,3-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: 5-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7408135
• LogD (pH = 7.4): 2.740821
• Log P: 2.7408211
• Molar Refractivity: 95.1067 cm^3
• Polarizability: 31.228832 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.81
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5