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

• ChemBase ID: 838326
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H28N8O/c1-17-8-11-27(12-9-17)15-20-24-25-26-29(20)16-21(30)22-10-7-18-13-23-28(14-18)19-5-3-2-4-6-19/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,22,30)
• InChIKey: LTBZIDAPNZMTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5488634
• LogD (pH = 7.4): 1.4570512
• Log P: 1.4983298
• Molar Refractivity: 128.6277 cm^3
• Polarizability: 44.32536 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.99
• LOG S: -4.26
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8