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

• ChemBase ID: 699757
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C14H23N7O/c1-3-21-12(15-10-16-21)8-20-6-4-5-11(7-20)14-18-17-13(9-22)19(14)2/h10-11,22H,3-9H2,1-2H3
• InChIKey: BZPWWXAJGQNTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828279
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.293255
• LogD (pH = 7.4): -1.0255102
• Log P: -0.9147972
• Molar Refractivity: 97.0473 cm^3
• Polarizability: 31.417393 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.5
• LOG S: -1.3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5