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

• ChemBase ID: 505290
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C16H22N4OS/c1-3-20-10-18-19-15(20)6-7-17-16(21)14-9-12-8-11(2)4-5-13(12)22-14/h9-11H,3-8H2,1-2H3,(H,17,21)
• InChIKey: YAXFTZWMIIADSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3682091
• LogD (pH = 7.4): 2.3683689
• Log P: 2.368371
• Molar Refractivity: 90.3472 cm^3
• Polarizability: 32.987976 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: 2.89
• LOG S: -3.99
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5