1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-6-ol

• ChemBase ID: 711573
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: C(=O)(N1CC(O)CNCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C13H16N6O2/c20-9-7-14-5-6-19(8-9)13(21)11-4-2-1-3-10(11)12-15-17-18-16-12/h1-4,9,14,20H,5-8H2,(H,15,16,17,18)
• InChIKey: MDLWISOTZKOTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepan-6-ol
• Synonyms: 1-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.13316
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3822184
• LogD (pH = 7.4): -2.33466
• Log P: -2.369163
• Molar Refractivity: 89.0099 cm^3
• Polarizability: 29.166204 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.94
• LOG S: -0.96
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 2