N-methyl-5-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 654325
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H15N5O2S/c1-14-12(19)11-5-4-10(21-11)9-3-2-6-18(9)13(20)8-7-15-17-16-8/h4-5,7,9H,2-3,6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: XCHSJFSALCVINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-methyl-5-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.122652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33387697
• LogD (pH = 7.4): -0.710221
• Log P: 0.42422232
• Molar Refractivity: 79.3246 cm^3
• Polarizability: 28.817493 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.06
• LOG S: -1.83
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3