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

• ChemBase ID: 663139
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nnn(c1)C1CN(c2nc(ccn2)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1nccc(n1)C
• InChI: InChI=1S/C15H21N7O2/c1-11-4-5-17-15(18-11)21-7-2-3-12(9-21)22-10-13(19-20-22)14(24)16-6-8-23/h4-5,10,12,23H,2-3,6-9H2,1H3,(H,16,24)
• InChIKey: RJCFNTDOKZLLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693387
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.03488029
• LogD (pH = 7.4): 0.052026674
• Log P: 0.052269805
• Molar Refractivity: 100.1444 cm^3
• Polarizability: 32.613323 Å^3
• Polar Surface Area: 109.06 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: -0.39
• LOG S: -2.59
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 5