N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 816352
• Molecular Formular: C15H25N9O
• Molecular Mass: 347.4187
• Monoisotopic Mass: 347.21820647
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H25N9O/c1-10-4-6-23(7-5-10)8-13-19-21-22-24(13)9-14(25)16-11(2)15-17-12(3)18-20-15/h10-11H,4-9H2,1-3H3,(H,16,25)(H,17,18,20)
• InChIKey: ZKGLMDJXRSAQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027815
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8708214
• LogD (pH = 7.4): 0.028183838
• Log P: 0.07930997
• Molar Refractivity: 106.8178 cm^3
• Polarizability: 35.013504 Å^3
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.01
• LOG S: -3.05
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6