5-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 321335
• Molecular Formular: C12H10N8
• Molecular Mass: 266.2614
• Monoisotopic Mass: 266.10284236
• SMILES: c1(n2ncc(c2)c2c3c(n(cc3)C)ncc2)nnn[nH]1
• Canonical SMILES: Cn1ccc2c1nccc2c1cnn(c1)c1nnn[nH]1
• InChI: InChI=1S/C12H10N8/c1-19-5-3-10-9(2-4-13-11(10)19)8-6-14-20(7-8)12-15-17-18-16-12/h2-7H,1H3,(H,15,16,17,18)
• InChIKey: AOCRRLWCJNMPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 1-methyl-4-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.79
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.93

JChem

• Molar Refractivity: 75.0687 cm^3
• Polarizability: 28.163479 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.707605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90714675
• LogD (pH = 7.4): -0.24151964
• Log P: 1.1185572