N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 452028
• Molecular Formular: C14H17F3N6OS
• Molecular Mass: 374.3845896
• Monoisotopic Mass: 374.11366485
• SMILES: s1c(ccc1C(=O)NCc1nnn[nH]1)C1N(CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCC(F)(F)F)NCc1[nH]nnn1
• InChI: InChI=1S/C14H17F3N6OS/c15-14(16,17)5-7-23-6-1-2-9(23)10-3-4-11(25-10)13(24)18-8-12-19-21-22-20-12/h3-4,9H,1-2,5-8H2,(H,18,24)(H,19,20,21,22)
• InChIKey: SVVVCNHNOOPRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.11227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43337053
• LogD (pH = 7.4): -0.12695473
• Log P: -0.4030307
• Molar Refractivity: 88.5631 cm^3
• Polarizability: 31.57736 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.35
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6