3-(3-methoxyphenyl)-1-phenyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 605782
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-29-21-9-5-6-17(12-21)23-19(16-28(26-23)20-7-3-2-4-8-20)15-27-11-10-22-18(14-27)13-24-25-22/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,24,25)
• InChIKey: CIVJNVOMHYDAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9981103
• LogD (pH = 7.4): 3.6291566
• Log P: 3.9742346
• Molar Refractivity: 115.2216 cm^3
• Polarizability: 45.408062 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.71
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5