N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 832581
• Molecular Formular: C20H25FN8O2
• Molecular Mass: 428.4633032
• Monoisotopic Mass: 428.2084503
• SMILES: n1(nc(c(c1C)CNC(=O)Cn1c(nnn1)CN1CCOCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H25FN8O2/c1-14-18(15(2)29(24-14)17-5-3-16(21)4-6-17)11-22-20(30)13-28-19(23-25-26-28)12-27-7-9-31-10-8-27/h3-6H,7-13H2,1-2H3,(H,22,30)
• InChIKey: DIXMAPXDKCAEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259541
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.31164005
• LogD (pH = 7.4): 0.32721436
• Log P: 0.32741627
• Molar Refractivity: 126.2142 cm^3
• Polarizability: 42.74923 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.98
• LOG S: -3.12
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 7