prop-2-en-1-yl N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}carbamate

• ChemBase ID: 488322
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n12c(c(cn1)CNC(=O)OCC=C)cccc2
• Canonical SMILES: C=CCOC(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C12H13N3O2/c1-2-7-17-12(16)13-8-10-9-14-15-6-4-3-5-11(10)15/h2-6,9H,1,7-8H2,(H,13,16)
• InChIKey: NPPKCFRKIWIWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}carbamate
• Synonyms: allyl (pyrazolo[1,5-a]pyridin-3-ylmethyl)carbamate

CALCULATED PROPERTIES

JChem

• Polarizability: 24.811237 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.0681505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.798282
• LogD (pH = 7.4): 1.7983382
• Log P: 1.798339
• Molar Refractivity: 74.6814 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -2.55