1-methanesulfonyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 644408
• Molecular Formular: C14H18N6O3S
• Molecular Mass: 350.39612
• Monoisotopic Mass: 350.11610947
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(c3nnn[nH]3)cccc2)CCC1)C
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H18N6O3S/c1-24(22,23)20-8-4-7-19(9-10-20)14(21)12-6-3-2-5-11(12)13-15-17-18-16-13/h2-3,5-6H,4,7-10H2,1H3,(H,15,16,17,18)
• InChIKey: DOKANNAJVVPXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.008618
• LogD (pH = 7.4): -2.421661
• Log P: -0.8191892
• Molar Refractivity: 101.0797 cm^3
• Polarizability: 34.228977 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.29
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 2