N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 569997
• Molecular Formular: C16H16N6
• Molecular Mass: 292.33844
• Monoisotopic Mass: 292.14364454
• SMILES: n1nc2c(n1CCCNc1nc3[nH]ccc3cc1)cccc2
• Canonical SMILES: C(Nc1ccc2c(n1)[nH]cc2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H16N6/c1-2-5-14-13(4-1)20-21-22(14)11-3-9-17-15-7-6-12-8-10-18-16(12)19-15/h1-2,4-8,10H,3,9,11H2,(H2,17,18,19)
• InChIKey: SZFSBPRKTCVPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9222842
• LogD (pH = 7.4): 2.5799751
• Log P: 2.602426
• Molar Refractivity: 97.618 cm^3
• Polarizability: 33.611755 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -4.65
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5