N-methyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 789812
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H17N5O2S/c1-19-17(24)15-8-11-9-23(7-6-14(11)26-15)18(25)13-5-3-2-4-12(13)16-20-10-21-22-16/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: MLQDDKHSVPICGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0673323
• LogD (pH = 7.4): 2.0517783
• Log P: 2.067574
• Molar Refractivity: 111.8841 cm^3
• Polarizability: 37.13322 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.98
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3