N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 716648
• Molecular Formular: C15H13N7
• Molecular Mass: 291.31062
• Monoisotopic Mass: 291.12324345
• SMILES: n1c(n[nH]c1CNc1nc2[nH]ccc2cc1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H13N7/c1-2-12(19-14-10(1)5-8-17-14)18-9-13-20-15(22-21-13)11-3-6-16-7-4-11/h1-8H,9H2,(H2,17,18,19)(H,20,21,22)
• InChIKey: QLENJNBIZBIAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.774876
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4271569
• LogD (pH = 7.4): 1.9044006
• Log P: 1.960616
• Molar Refractivity: 95.5028 cm^3
• Polarizability: 31.848698 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -2.41
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4