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

• ChemBase ID: 780277
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N6O2S/c1-19-17(25)16-9-8-15(27-16)14-3-2-10-23(14)18(26)12-4-6-13(7-5-12)24-11-20-21-22-24/h4-9,11,14H,2-3,10H2,1H3,(H,19,25)
• InChIKey: PKOZRMCCYMRIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6183372
• LogD (pH = 7.4): 1.6183373
• Log P: 1.6183374
• Molar Refractivity: 104.3376 cm^3
• Polarizability: 38.12563 Å^3
• Polar Surface Area: 93.01 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: 1.29
• LOG S: -3.09
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4