N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 705038
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1(c2nc(C(=O)NCc3c4c(sc3)CCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(14-5-3-7-16(21-14)22-10-19-20-11-22)18-8-12-9-24-15-6-2-1-4-13(12)15/h3,5,7,9-11H,1-2,4,6,8H2,(H,18,23)
• InChIKey: NJSXWDKYFSQWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7024174
• LogD (pH = 7.4): 2.7025177
• Log P: 2.7025192
• Molar Refractivity: 105.121 cm^3
• Polarizability: 34.39938 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.67
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4