2,2-dimethyl-1-(thiophen-2-yl)-N-(4H-1,2,4-triazol-4-yl)cyclopropane-1-carboxamide

• ChemBase ID: 836066
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: C1(C(C1)(C)C)(C(=O)Nn1cnnc1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)Nn1cnnc1
• InChI: InChI=1S/C12H14N4OS/c1-11(2)6-12(11,9-4-3-5-18-9)10(17)15-16-7-13-14-8-16/h3-5,7-8H,6H2,1-2H3,(H,15,17)
• InChIKey: KNMBHESVQPMLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(thiophen-2-yl)-N-(4H-1,2,4-triazol-4-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-1-(thiophen-2-yl)-N-(1,2,4-triazol-4-yl)cyclopropane-1-carboxamide
• Synonyms: 2,2-dimethyl-1-(2-thienyl)-N-4H-1,2,4-triazol-4-ylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60527474
• LogD (pH = 7.4): 0.60530823
• Log P: 0.60531354
• Molar Refractivity: 71.4144 cm^3
• Polarizability: 26.080717 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.2
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3