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

• ChemBase ID: 838535
• Molecular Formular: C16H21N5O2S2
• Molecular Mass: 379.50024
• Monoisotopic Mass: 379.11366694
• SMILES: n1c(NC(=O)c2sc(C3N(C(=O)CSC)CCC3)cc2)cnn1CC
• Canonical SMILES: CSCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C16H21N5O2S2/c1-3-21-17-9-14(19-21)18-16(23)13-7-6-12(25-13)11-5-4-8-20(11)15(22)10-24-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19,23)
• InChIKey: PAASIUIIOKKINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0613048
• LogD (pH = 7.4): 2.061135
• Log P: 2.0613072
• Molar Refractivity: 113.6649 cm^3
• Polarizability: 37.649414 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.8
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6