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

• ChemBase ID: 866176
• Molecular Formular: C17H14FN5
• Molecular Mass: 307.3249632
• Monoisotopic Mass: 307.12332369
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14FN5/c18-14-4-1-11(2-5-14)16-13(10-21-23-16)9-20-15-6-3-12-7-8-19-17(12)22-15/h1-8,10H,9H2,(H,21,23)(H2,19,20,22)
• InChIKey: VXSMMAXUDFWLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458854
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8473094
• LogD (pH = 7.4): 3.4733205
• Log P: 3.4934678
• Molar Refractivity: 88.7281 cm^3
• Polarizability: 33.948746 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.81
• LOG S: -3.84
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4