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

• ChemBase ID: 763504
• Molecular Formular: C25H23N5O
• Molecular Mass: 409.48302
• Monoisotopic Mass: 409.19026038
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1cc2c(o1)cccc2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C25H23N5O/c1-2-6-18(7-3-1)14-30-17-21(16-29-11-10-22-20(15-29)13-26-27-22)25(28-30)24-12-19-8-4-5-9-23(19)31-24/h1-9,12-13,17H,10-11,14-16H2,(H,26,27)
• InChIKey: SWHOFJMYNAIGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1-benzyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-1-benzyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• Synonyms: 5-{[3-(1-benzofuran-2-yl)-1-benzyl-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: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2715898
• LogD (pH = 7.4): 3.9151442
• Log P: 4.277545
• Molar Refractivity: 132.6313 cm^3
• Polarizability: 48.384895 Å^3
• Polar Surface Area: 62.88 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: 3.67
• LOG S: -4.31
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 5