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

• ChemBase ID: 729962
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCn1c(CCNC(=O)c2cccc(c2)n2cnnc2)nc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-2-26-18-9-4-3-8-17(18)24-19(26)10-11-21-20(27)15-6-5-7-16(12-15)25-13-22-23-14-25/h3-9,12-14H,2,10-11H2,1H3,(H,21,27)
• InChIKey: KAHSWISRWHOJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5844474
• LogD (pH = 7.4): 1.7490636
• Log P: 1.7516695
• Molar Refractivity: 115.3925 cm^3
• Polarizability: 40.568367 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.01
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6