N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 718931
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C12H16N6OS/c1-2-17-8-10(15-16-17)14-12(19)18-6-3-4-9(18)11-13-5-7-20-11/h5,7-9H,2-4,6H2,1H3,(H,14,19)
• InChIKey: VDUUFHAAPFNMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.849822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.397032
• LogD (pH = 7.4): 1.39705
• Log P: 1.3971986
• Molar Refractivity: 88.1479 cm^3
• Polarizability: 28.157272 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.4
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3