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

• ChemBase ID: 501326
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: n1c2[nH]ccc2ccc1NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5/c1-13(21-17-8-7-14-9-11-19-18(14)22-17)15-5-2-3-6-16(15)23-12-4-10-20-23/h2-13H,1H3,(H2,19,21,22)
• InChIKey: GULMIJXJGXJZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.889263
• LogD (pH = 7.4): 3.4969745
• Log P: 3.5158997
• Molar Refractivity: 92.8406 cm^3
• Polarizability: 35.50215 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -4.08
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4