2-({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase ID: 819775
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: n1n[nH]c(n1)c1ccc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N7O/c24-8-7-17-14-9-13(12-5-6-18-16(12)19-14)10-1-3-11(4-2-10)15-20-22-23-21-15/h1-6,9,24H,7-8H2,(H2,17,18,19)(H,20,21,22,23)
• InChIKey: GDHYRNYERDZRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• Synonyms: 2-({4-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2835007
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.15164001
• LogD (pH = 7.4): -0.08845752
• Log P: -0.15198521
• Molar Refractivity: 104.2382 cm^3
• Polarizability: 35.69772 Å^3
• Polar Surface Area: 115.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.74
• LOG S: -3.03
• Polar Surface Area: 115.4 Å^2
• Rotatable Bonds: 5