5-chloro-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 536181
• Molecular Formular: C14H15ClN6
• Molecular Mass: 302.7621
• Monoisotopic Mass: 302.10467219
• SMILES: c1(c2nc3c([nH]2)ccc(c3)Cl)nnn(c1)C1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H15ClN6/c15-9-1-2-11-12(7-9)18-14(17-11)13-8-21(20-19-13)10-3-5-16-6-4-10/h1-2,7-8,10,16H,3-6H2,(H,17,18)
• InChIKey: WGUFXLICPRMSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2641891
• LogD (pH = 7.4): -0.64510924
• Log P: 1.2583761
• Molar Refractivity: 101.9197 cm^3
• Polarizability: 32.650757 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -1.76
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2