4-chloro-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 757537
• Molecular Formular: C13H12ClN5
• Molecular Mass: 273.72088
• Monoisotopic Mass: 273.07812309
• SMILES: n1c(N2Cc3c(n[nH]c3)CC2)cc(c2c1[nH]cc2)Cl
• Canonical SMILES: Clc1cc(nc2c1cc[nH]2)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C13H12ClN5/c14-10-5-12(17-13-9(10)1-3-15-13)19-4-2-11-8(7-19)6-16-18-11/h1,3,5-6H,2,4,7H2,(H,15,17)(H,16,18)
• InChIKey: IJCZJSFIFHAMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5775967
• LogD (pH = 7.4): 2.6260571
• Log P: 2.6267126
• Molar Refractivity: 75.5189 cm^3
• Polarizability: 28.11456 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.91
• LOG S: -2.83
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 1