5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide

• ChemBase ID: 529173
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: s1c(C(=O)Nc2nnccn2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1nccnn1
• InChI: InChI=1S/C12H13N5OS/c18-11(16-12-14-6-7-15-17-12)10-4-3-9(19-10)8-2-1-5-13-8/h3-4,6-8,13H,1-2,5H2,(H,14,16,17,18)
• InChIKey: WJCRHODYFPOGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide
• Synonyms: 5-(2-pyrrolidinyl)-N-1,2,4-triazin-3-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.350049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.214941
• LogD (pH = 7.4): -0.9670382
• Log P: -0.098874785
• Molar Refractivity: 75.1983 cm^3
• Polarizability: 27.164753 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -2.61
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3