(5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 581249
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H25N5O/c1-3-13-6-7-15(18-9-13)11-22-8-4-5-14(10-22)17-20-19-16(12-23)21(17)2/h6-7,9,14,23H,3-5,8,10-12H2,1-2H3
• InChIKey: CATZAEBVIMQNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8282795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3644042
• LogD (pH = 7.4): 0.31377563
• Log P: 0.73567754
• Molar Refractivity: 91.8573 cm^3
• Polarizability: 34.550465 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: 0.41
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5