1-cyclopropyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 332250
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1nncc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCCn1nncc1
• InChI: InChI=1S/C13H19N5O2/c19-12-8-10(9-18(12)11-2-3-11)13(20)14-4-1-6-17-7-5-15-16-17/h5,7,10-11H,1-4,6,8-9H2,(H,14,20)
• InChIKey: RXLCATILHSNTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-5-oxo-N-[3-(1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1863261
• LogD (pH = 7.4): -1.1863185
• Log P: -1.1863184
• Molar Refractivity: 83.3854 cm^3
• Polarizability: 27.55287 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: -1.54
• LOG S: -1.22
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6