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

• ChemBase ID: 830499
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c1(nc([nH]n1)CNC(=O)c1scc2c1CCCC2)c1nccnc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6OS/c23-16(14-11-4-2-1-3-10(11)9-24-14)19-8-13-20-15(22-21-13)12-7-17-5-6-18-12/h5-7,9H,1-4,8H2,(H,19,23)(H,20,21,22)
• InChIKey: BLSRUEDOMPPFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.097973
• LogD (pH = 7.4): 2.0426562
• Log P: 2.0987294
• Molar Refractivity: 101.9316 cm^3
• Polarizability: 34.203354 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.69
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4