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

• ChemBase ID: 692499
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-2-7-19-10-17-18-13(19)8-16-15(20)14-12-6-4-3-5-11(12)9-21-14/h9-10H,2-8H2,1H3,(H,16,20)
• InChIKey: TXLOGSBNMXPPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2343035
• LogD (pH = 7.4): 2.2344205
• Log P: 2.234422
• Molar Refractivity: 85.6851 cm^3
• Polarizability: 31.149523 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: 1.92
• LOG S: -3.06
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5