5-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 863285
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H16N6O2S/c18-16(24)15-8-7-14(26-15)13-2-1-9-22(13)17(25)11-3-5-12(6-4-11)23-10-19-20-21-23/h3-8,10,13H,1-2,9H2,(H2,18,24)
• InChIKey: JULCCZYINRYWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[4-(1H-tetrazol-1-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3946612
• LogD (pH = 7.4): 1.3946617
• Log P: 1.3946613
• Molar Refractivity: 99.4409 cm^3
• Polarizability: 36.294655 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.79
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 4