5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 550826
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H19N5O2/c1-2-5-18-9-10(7-13(18)20)14(21)15-8-12-17-16-11-4-3-6-19(11)12/h2,10H,1,3-9H2,(H,15,21)
• InChIKey: PJFBJAFVTCBRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-allyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5372103
• LogD (pH = 7.4): -1.5368416
• Log P: -1.5368364
• Molar Refractivity: 78.4654 cm^3
• Polarizability: 28.984169 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -1.53
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5