2-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 689199
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2[nH]nc(c2)CC)CC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5/c1-2-14-11-15(22-21-14)12-23-9-7-13(8-10-23)18-19-16-5-3-4-6-17(16)20-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LILQBTZHILQHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(5-ethyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.382122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17816499
• LogD (pH = 7.4): 1.9650326
• Log P: 2.6497588
• Molar Refractivity: 92.5314 cm^3
• Polarizability: 36.443085 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: 2.64
• LOG S: -2.7
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4