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

• ChemBase ID: 578521
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncnn1CC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H28N6/c1-5-27-19(22-14-23-27)13-26-11-10-18-17(12-26)20(25-24-18)15-6-8-16(9-7-15)21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,24,25)
• InChIKey: IUQJPNKEMJTLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 121.7814 cm^3
• Polarizability: 42.59449 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.417998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1661725
• LogD (pH = 7.4): 3.3388662
• Log P: 3.4239347

供应商提供(Chembridge)

• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.22