1-(2-aminoethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 395925
• Molecular Formular: C12H14N8O
• Molecular Mass: 286.29256
• Monoisotopic Mass: 286.12905711
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C12H14N8O/c13-2-5-19-8-10(17-18-19)12(21)15-6-9-7-16-20-4-1-3-14-11(9)20/h1,3-4,7-8H,2,5-6,13H2,(H,15,21)
• InChIKey: RHJWUVPGJINJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521199
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9123454
• LogD (pH = 7.4): -3.0840008
• Log P: -1.0308267
• Molar Refractivity: 97.1995 cm^3
• Polarizability: 27.808018 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.14
• LOG S: -0.77
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 5