N-[(5-methylpyrazin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 827933
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H21N7O/c1-11-5-18-13(7-17-11)8-19-15(23)14-10-22(21-20-14)9-12-3-2-4-16-6-12/h5,7,10,12,16H,2-4,6,8-9H2,1H3,(H,19,23)
• InChIKey: HHNUHZFAPGEUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.567295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.102714
• LogD (pH = 7.4): -3.630495
• Log P: -1.0500351
• Molar Refractivity: 96.1652 cm^3
• Polarizability: 32.31696 Å^3
• Polar Surface Area: 97.62 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: -1.04
• LOG S: -1.92
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5