1-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 355074
• Molecular Formular: C13H10N6
• Molecular Mass: 250.2587
• Monoisotopic Mass: 250.09669435
• SMILES: n1nc2c([nH]1)cc(c1c3c(n(cc3)C)ncc1)cn2
• Canonical SMILES: Cn1ccc2c1nccc2c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C13H10N6/c1-19-5-3-10-9(2-4-14-13(10)19)8-6-11-12(15-7-8)17-18-16-11/h2-7H,1H3,(H,15,16,17,18)
• InChIKey: DDGUBUFPEUXNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}pyrrolo[2,3-b]pyridine
• Synonyms: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.168224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5067452
• LogD (pH = 7.4): 1.1132748
• Log P: 1.5280674
• Molar Refractivity: 72.3891 cm^3
• Polarizability: 28.60166 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.98
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1