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

• ChemBase ID: 490611
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C16H26N8O/c1-3-23-10-14(9-18-23)8-17-16(25)12-24-15(19-20-21-24)11-22-6-4-13(2)5-7-22/h9-10,13H,3-8,11-12H2,1-2H3,(H,17,25)
• InChIKey: BXTKEEVPSBAJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7344475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0409839
• LogD (pH = 7.4): -0.13276102
• Log P: -0.09148196
• Molar Refractivity: 119.163 cm^3
• Polarizability: 35.857388 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.59
• LOG S: -2.37
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6