N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

• ChemBase ID: 611081
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H18N4O2S/c1-22-7-2-6-20-11-18-19-15(20)10-17-16(21)13-3-4-14-12(9-13)5-8-23-14/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,17,21)
• InChIKey: XBYPGUYKWDSRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-1-benzothiophene-5-carboxamide
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8788467
• LogD (pH = 7.4): 0.87896365
• Log P: 0.87896514
• Molar Refractivity: 91.2894 cm^3
• Polarizability: 34.680264 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.8
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7