2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 451247
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: c1(c2c(CN3CCC(c4nc5c([nH]4)cccc5)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N5O/c1-4-8-21-17(5-1)13-22(30-21)23-18(14-25-28-23)15-29-11-9-16(10-12-29)24-26-19-6-2-3-7-20(19)27-24/h1-8,13-14,16H,9-12,15H2,(H,25,28)(H,26,27)
• InChIKey: QLYZUMVQWGNWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polarizability: 48.27926 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.186469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40021604
• LogD (pH = 7.4): 2.3911073
• Log P: 4.0100517
• Molar Refractivity: 116.9183 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.44
• LOG S: -5.5