2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 699613
• Molecular Formular: C15H20FN7O
• Molecular Mass: 333.3640032
• Monoisotopic Mass: 333.17133652
• SMILES: n1(c(nnn1)N)CC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C15H20FN7O/c16-13-4-1-3-12(9-13)10-21-5-2-6-22(8-7-21)14(24)11-23-15(17)18-19-20-23/h1,3-4,9H,2,5-8,10-11H2,(H2,17,18,20)
• InChIKey: QRFDPTBGIQICCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6720514
• LogD (pH = 7.4): -0.14159757
• Log P: 0.10068295
• Molar Refractivity: 101.153 cm^3
• Polarizability: 32.605762 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.08
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4