N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 378423
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(12-4-6-13(7-5-12)22-10-19-20-11-22)18-9-8-16-21-14-2-1-3-15(14)24-16/h4-7,10-11H,1-3,8-9H2,(H,18,23)
• InChIKey: IFPIMZABEWQUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5568289
• LogD (pH = 7.4): 1.5577493
• Log P: 1.5577611
• Molar Refractivity: 104.4406 cm^3
• Polarizability: 35.066036 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.53
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5