3-(1H-1,3-benzodiazol-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 499273
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N7O/c26-18(6-5-17-21-15-3-1-2-4-16(15)22-17)24-10-7-23(8-11-24)9-12-25-14-19-13-20-25/h1-4,13-14H,5-12H2,(H,21,22)
• InChIKey: OLASOBQFUQLXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• Synonyms: 2-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0709203
• LogD (pH = 7.4): 0.17804472
• Log P: 0.23802187
• Molar Refractivity: 110.1347 cm^3
• Polarizability: 38.66183 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.15
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6