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

• ChemBase ID: 452864
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2c([nH]nc2C)C)CCCC1
• Canonical SMILES: Cc1n[nH]c(c1CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H23N5/c1-12-14(13(2)22-21-12)11-23-10-6-5-9-17(23)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: PDZPFNDRHQBTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93751603
• LogD (pH = 7.4): 2.4587228
• Log P: 2.6959782
• Molar Refractivity: 92.7667 cm^3
• Polarizability: 36.441906 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -2.77
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3