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

• ChemBase ID: 520095
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H22N8O/c26-17(20-10-13-11-21-25-8-3-7-19-16(13)25)15-12-24(23-22-15)9-5-14-4-1-2-6-18-14/h3,7-8,11-12,14,18H,1-2,4-6,9-10H2,(H,20,26)
• InChIKey: BZWIPADYRKITFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7427137
• LogD (pH = 7.4): -2.3253608
• Log P: 0.29094243
• Molar Refractivity: 118.6517 cm^3
• Polarizability: 36.246395 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.58
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 6