(4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 861606
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(COCC1)CO)c2
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C12H15N5O3/c18-7-9-5-16(3-4-20-8-9)12(19)10-1-2-11-13-14-15-17(11)6-10/h1-2,6,9,18H,3-5,7-8H2
• InChIKey: LPAQGCFICYEAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: [4-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75389177
• LogD (pH = 7.4): -0.7538916
• Log P: -0.7538916
• Molar Refractivity: 82.9468 cm^3
• Polarizability: 26.139826 Å^3
• Polar Surface Area: 92.85 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: -2.54
• LOG S: -0.36
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2