N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 323297
• Molecular Formular: C14H15ClN6O
• Molecular Mass: 318.7615
• Monoisotopic Mass: 318.09958681
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCn1ncnc1
• Canonical SMILES: O=C(CCn1cncn1)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H15ClN6O/c15-10-1-2-11-12(7-10)20-13(19-11)3-5-17-14(22)4-6-21-9-16-8-18-21/h1-2,7-9H,3-6H2,(H,17,22)(H,19,20)
• InChIKey: SSSXYSNGAVRLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7039385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61887854
• LogD (pH = 7.4): 0.7689241
• Log P: 0.7712709
• Molar Refractivity: 93.9927 cm^3
• Polarizability: 32.468864 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.06
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6