2-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 368899
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: n1nc(cn1Cc1nc2c([nH]1)cc(c(c2)C)C)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nnn(c1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H26N6/c1-4-24-7-5-6-15(10-24)18-11-25(23-22-18)12-19-20-16-8-13(2)14(3)9-17(16)21-19/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,20,21)
• InChIKey: PVQPZZKRZCDFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(1-ethylpiperidin-3-yl)-1,2,3-triazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-5,6-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.307092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37046653
• LogD (pH = 7.4): 1.9436402
• Log P: 3.261682
• Molar Refractivity: 111.1633 cm^3
• Polarizability: 39.07605 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: 3.04
• LOG S: -3.26
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4