1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 464237
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn(c1)C1CN(c2ncc(C#N)cc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1ccc(cn1)C#N
• InChI: InChI=1S/C16H19N7O2/c17-8-12-3-4-15(19-9-12)22-6-1-2-13(10-22)23-11-14(20-21-23)16(25)18-5-7-24/h3-4,9,11,13,24H,1-2,5-7,10H2,(H,18,25)
• InChIKey: JJKYNMHLXCZKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693389
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.39805865
• LogD (pH = 7.4): 0.39848006
• Log P: 0.39850527
• Molar Refractivity: 102.8208 cm^3
• Polarizability: 33.563263 Å^3
• Polar Surface Area: 119.96 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: -0.87
• LOG S: -2.52
• Polar Surface Area: 119.96 Å^2
• Rotatable Bonds: 5