4-{2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-pyrazole

• ChemBase ID: 727746
• Molecular Formular: C24H25N5
• Molecular Mass: 383.4888
• Monoisotopic Mass: 383.21099583
• SMILES: c12c(n[nH]c1CCN(C2)CCc1c[nH]nc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)CCc1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-3-7-19(8-4-1)23(20-9-5-2-6-10-20)24-21-17-29(14-12-22(21)27-28-24)13-11-18-15-25-26-16-18/h1-10,15-16,23H,11-14,17H2,(H,25,26)(H,27,28)
• InChIKey: OEVOJFMPYPVIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.322017
• LogD (pH = 7.4): 3.095634
• Log P: 3.9098332
• Molar Refractivity: 118.6235 cm^3
• Polarizability: 44.351585 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -4.24
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6