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

• ChemBase ID: 856481
• Molecular Formular: C16H14F3N3
• Molecular Mass: 305.2976696
• Monoisotopic Mass: 305.11398212
• SMILES: n1c2[nH]ccc2ccc1NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CCNc1ccc2c(n1)[nH]cc2)(F)F
• InChI: InChI=1S/C16H14F3N3/c17-16(18,19)13-3-1-2-11(10-13)6-8-20-14-5-4-12-7-9-21-15(12)22-14/h1-5,7,9-10H,6,8H2,(H2,20,21,22)
• InChIKey: ZSOMJJZFDBRRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5017989
• LogD (pH = 7.4): 4.1577005
• Log P: 4.180016
• Molar Refractivity: 80.7888 cm^3
• Polarizability: 29.281536 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.01
• LOG S: -4.85
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4