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

• ChemBase ID: 618299
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N5/c1-2-24-14-16(11-20-24)13-23-9-5-6-15(12-23)10-19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,11,14-15H,2,5-6,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: GUAVWIPSCYROOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90149784
• LogD (pH = 7.4): 1.2523586
• Log P: 2.6448908
• Molar Refractivity: 107.8982 cm^3
• Polarizability: 38.28827 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.51
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5