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

• ChemBase ID: 481692
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6/c1-2-23-16(18-12-19-23)11-22-9-5-6-13(10-22)17-20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,20,21)
• InChIKey: PMKMYWYLASIVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04160224
• LogD (pH = 7.4): 1.6791822
• Log P: 1.92089
• Molar Refractivity: 101.7472 cm^3
• Polarizability: 35.540283 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4