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

• ChemBase ID: 349444
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cn(nc2)C(C)C)CCCC1
• Canonical SMILES: CC(n1ncc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H25N5/c1-14(2)24-13-15(11-20-24)12-23-10-6-5-9-18(23)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,11,13-14,18H,5-6,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: BDDKKOCDQPIREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0019617
• LogD (pH = 7.4): 3.1759226
• Log P: 3.2621057
• Molar Refractivity: 107.4089 cm^3
• Polarizability: 38.36844 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.71
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4