1-(4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 578705
• Molecular Formular: C21H19ClN6
• Molecular Mass: 390.86876
• Monoisotopic Mass: 390.13597232
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(n2ncnc2)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C21H19ClN6/c22-17-5-3-16(4-6-17)21-19-12-27(10-9-20(19)25-26-21)11-15-1-7-18(8-2-15)28-14-23-13-24-28/h1-8,13-14H,9-12H2,(H,25,26)
• InChIKey: LWPMCEUWYRLAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1,2,4-triazole
• Synonyms: 3-(4-chlorophenyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5512229
• LogD (pH = 7.4): 3.2501624
• Log P: 3.710907
• Molar Refractivity: 113.303 cm^3
• Polarizability: 43.825527 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -4.72
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4