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

• ChemBase ID: 517871
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1[nH]nc(c1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-2-16-12-17(24-23-16)13-27-11-10-21-20(14-27)22(26-25-21)19-9-5-7-15-6-3-4-8-18(15)19/h3-9,12H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YWPSGRZMWPIRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.046245
• LogD (pH = 7.4): 3.5390315
• Log P: 3.7531314
• Molar Refractivity: 110.1959 cm^3
• Polarizability: 43.791466 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -4.07
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4