N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 782224
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: c1(nc(cs1)CNC(=O)Cc1ccc(n2nnnc2)cc1)N1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N7OS/c25-16(9-13-3-5-15(6-4-13)24-12-19-21-22-24)18-10-14-11-26-17(20-14)23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2,(H,18,25)
• InChIKey: RCEBJSXOGWZQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716077
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7276024
• LogD (pH = 7.4): 1.7279761
• Log P: 1.727981
• Molar Refractivity: 101.7611 cm^3
• Polarizability: 37.5627 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.0
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6