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

• ChemBase ID: 322821
• Molecular Formular: C20H22FN7O
• Molecular Mass: 395.4333832
• Monoisotopic Mass: 395.18698658
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H22FN7O/c21-17-5-3-15(4-6-17)20(16-7-9-22-10-8-16)23-19(29)14-28-18(24-25-26-28)13-27-11-1-2-12-27/h3-10,20H,1-2,11-14H2,(H,23,29)
• InChIKey: KGKFFYWKEMIAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09916692
• LogD (pH = 7.4): 1.0638463
• Log P: 1.101532
• Molar Refractivity: 118.7037 cm^3
• Polarizability: 40.1087 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.86
• LOG S: -2.4
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7