N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 403632
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(nc(nn1C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn(c(n1)NC(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C13H17N5OS/c1-8-15-13(18(2)17-8)16-12(19)11-6-5-10(20-11)9-4-3-7-14-9/h5-6,9,14H,3-4,7H2,1-2H3,(H,15,16,17,19)
• InChIKey: DEAIUBVVWKYMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2738839
• LogD (pH = 7.4): 0.013082813
• Log P: 1.5091168
• Molar Refractivity: 90.8999 cm^3
• Polarizability: 29.275742 Å^3
• Polar Surface Area: 71.84 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: 1.09
• LOG S: -2.26
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3