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

• ChemBase ID: 661997
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H18N6O2S/c1-11-20-21-22-24(11)13-5-2-4-12(10-13)18(26)23-9-3-6-14(23)15-7-8-16(27-15)17(19)25/h2,4-5,7-8,10,14H,3,6,9H2,1H3,(H2,19,25)
• InChIKey: SHKXKWADAPMPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[3-(5-methyl-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): 1.5177257
• LogD (pH = 7.4): 1.5177263
• Log P: 1.5177261
• Molar Refractivity: 103.8816 cm^3
• Polarizability: 38.049442 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: 1.26
• LOG S: -3.07
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 4