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

• ChemBase ID: 529669
• Molecular Formular: C15H25N9O
• Molecular Mass: 347.4187
• Monoisotopic Mass: 347.21820647
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1ncnn1C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1ncnn1C
• InChI: InChI=1S/C15H25N9O/c1-12-4-7-23(8-5-12)9-14-19-20-21-24(14)10-15(25)16-6-3-13-17-11-18-22(13)2/h11-12H,3-10H2,1-2H3,(H,16,25)
• InChIKey: DKHMBVFLBCSOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745205
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7741594
• LogD (pH = 7.4): -0.86590976
• Log P: -0.8246304
• Molar Refractivity: 117.6149 cm^3
• Polarizability: 35.013287 Å^3
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.6
• LOG S: -2.53
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 7