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

• ChemBase ID: 628214
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: c1(nc(cs1)CNC(=O)c1ccc(n2nnnc2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H17N7OS/c24-15(12-3-5-14(6-4-12)23-11-18-20-21-23)17-9-13-10-25-16(19-13)22-7-1-2-8-22/h3-6,10-11H,1-2,7-9H2,(H,17,24)
• InChIKey: BVVZNEFZJQYKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983346
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.747437
• LogD (pH = 7.4): 1.7478108
• Log P: 1.7478156
• Molar Refractivity: 97.7097 cm^3
• Polarizability: 35.522648 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.39
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5