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

• ChemBase ID: 345784
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: n1c2[nH]ccc2ccc1NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16N6/c1-12(21-16-7-4-14-8-9-19-17(14)22-16)13-2-5-15(6-3-13)23-11-18-10-20-23/h2-12H,1H3,(H2,19,21,22)
• InChIKey: VJGKDGZRYDWZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.202211
• LogD (pH = 7.4): 2.8104243
• Log P: 2.82938
• Molar Refractivity: 92.0147 cm^3
• Polarizability: 34.59127 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.41
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4