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

• ChemBase ID: 563125
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-12-10-18-21-17(12)13-6-8-22(9-7-13)11-16-19-14-4-2-3-5-15(14)20-16/h2-5,10,13H,6-9,11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: CNHLNCGHFCZOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7066596
• LogD (pH = 7.4): 2.242941
• Log P: 2.492745
• Molar Refractivity: 87.9545 cm^3
• Polarizability: 34.60112 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: 2.35
• LOG S: -2.35
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3