5-(1-propylpyrrolidin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 464046
• Molecular Formular: C16H23N5OS2
• Molecular Mass: 365.51672
• Monoisotopic Mass: 365.13440238
• SMILES: s1c(ccc1C(=O)NCCSc1[nH]nnc1)C1N(CCC1)CCC
• Canonical SMILES: CCCN1CCCC1c1ccc(s1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H23N5OS2/c1-2-8-21-9-3-4-12(21)13-5-6-14(24-13)16(22)17-7-10-23-15-11-18-20-19-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: CQYVESSGWXEZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-propylpyrrolidin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-propylpyrrolidin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-(1-propyl-2-pyrrolidinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5278573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38300067
• LogD (pH = 7.4): 1.1379677
• Log P: 1.3433046
• Molar Refractivity: 100.0824 cm^3
• Polarizability: 37.814182 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.83
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8