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

• ChemBase ID: 559743
• Molecular Formular: C20H25FN8O
• Molecular Mass: 412.4639032
• Monoisotopic Mass: 412.21353568
• SMILES: n1(nc(c(c1C)CNC(=O)Cn1c(nnn1)CN1CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C20H25FN8O/c1-14-18(15(2)29(24-14)17-7-5-16(21)6-8-17)11-22-20(30)13-28-19(23-25-26-28)12-27-9-3-4-10-27/h5-8H,3-4,9-13H2,1-2H3,(H,22,30)
• InChIKey: UEAKMDVXWDEOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.9517142
• Molar Refractivity: 124.6807 cm^3
• Polarizability: 42.021996 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.312632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.054806046
• LogD (pH = 7.4): 0.91559494

供应商提供(Chembridge)

• Log P: 1.7
• LOG S: -3.69
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 1