N-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 695096
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CNC(=O)c1nnn(c1)CC1CCCNC1)O)C
• InChI: InChI=1S/C17H24N6O3/c1-11-16(25)14(13(10-24)6-19-11)7-20-17(26)15-9-23(22-21-15)8-12-3-2-4-18-5-12/h6,9,12,18,24-25H,2-5,7-8,10H2,1H3,(H,20,26)
• InChIKey: BTIZZJJHSCSKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.693251
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.285241
• LogD (pH = 7.4): -2.7486548
• Log P: -1.6102915
• Molar Refractivity: 107.6411 cm^3
• Polarizability: 36.303577 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.98
• LOG S: -2.3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 6