4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 395846
• Molecular Formular: C14H11N7
• Molecular Mass: 277.28404
• Monoisotopic Mass: 277.10759339
• SMILES: n1n[nH]c(n1)c1ccc(c2c3c(nc(c2)N)[nH]cc3)cc1
• Canonical SMILES: Nc1cc(c2ccc(cc2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H11N7/c15-12-7-11(10-5-6-16-14(10)17-12)8-1-3-9(4-2-8)13-18-20-21-19-13/h1-7H,(H3,15,16,17)(H,18,19,20,21)
• InChIKey: GWILHJHUZFXHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.286678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08888105
• LogD (pH = 7.4): 0.28987566
• Log P: 0.095187284
• Molar Refractivity: 92.4525 cm^3
• Polarizability: 31.410631 Å^3
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -3.25
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 2