2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 516063
• Molecular Formular: C14H14FN7O
• Molecular Mass: 315.3056632
• Monoisotopic Mass: 315.12438632
• SMILES: n1(c(nnn1)N)CC(=O)N1Cc2c([nH]c3c2cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H14FN7O/c15-8-1-2-11-9(5-8)10-6-21(4-3-12(10)17-11)13(23)7-22-14(16)18-19-20-22/h1-2,5,17H,3-4,6-7H2,(H2,16,18,20)
• InChIKey: XOIGAUGUGYZKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• Synonyms: 1-[2-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.023553224
• LogD (pH = 7.4): 0.023553783
• Log P: 0.023553792
• Molar Refractivity: 94.6215 cm^3
• Polarizability: 30.727896 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.11
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 2