N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 366332
• Molecular Formular: C16H20F2N6O
• Molecular Mass: 350.3664064
• Monoisotopic Mass: 350.16666573
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H20F2N6O/c1-11-4-5-13(17)12(16(11)18)8-19-15(25)10-24-14(20-21-22-24)9-23-6-2-3-7-23/h4-5H,2-3,6-10H2,1H3,(H,19,25)
• InChIKey: HLENITSQXKZIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29500684
• LogD (pH = 7.4): 1.1549771
• Log P: 1.1910875
• Molar Refractivity: 101.8354 cm^3
• Polarizability: 32.96344 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -2.63
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6