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

• ChemBase ID: 437809
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N6O2/c1-29-16-9-10-17-18(12-16)24-20(23-17)13-22-21(28)19-14-27(26-25-19)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,22,28)(H,23,24)
• InChIKey: OQZBDSCEKUWDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.212605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.648527
• LogD (pH = 7.4): 2.8606749
• Log P: 2.8643262
• Molar Refractivity: 120.2034 cm^3
• Polarizability: 42.32936 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: 2.89
• LOG S: -5.56
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7