N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 441664
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C21H22N6O2/c1-29-16-7-8-17-18(13-16)24-20(23-17)9-11-22-21(28)19-14-27(26-25-19)12-10-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,28)(H,23,24)
• InChIKey: QPXJZMYJCUGQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2956543
• LogD (pH = 7.4): 2.6493404
• Log P: 2.6567702
• Molar Refractivity: 120.3018 cm^3
• Polarizability: 42.32893 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -5.71
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7