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

• ChemBase ID: 326268
• Molecular Formular: C16H18N8O2S
• Molecular Mass: 386.43152
• Monoisotopic Mass: 386.12734286
• SMILES: n1c(NC(=O)c2sc(C3N(C(=O)Cn4ncnc4)CCC3)cc2)cnn1C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1cnn(n1)C)Cn1cncn1
• InChI: InChI=1S/C16H18N8O2S/c1-22-18-7-14(21-22)20-16(26)13-5-4-12(27-13)11-3-2-6-24(11)15(25)8-23-10-17-9-19-23/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,20,21,26)
• InChIKey: SDNQVUFNYMQIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5066329
• LogD (pH = 7.4): 0.50666696
• Log P: 0.50683975
• Molar Refractivity: 124.0125 cm^3
• Polarizability: 36.51249 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -3.02
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5