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

• ChemBase ID: 459233
• Molecular Formular: C25H22N6O
• Molecular Mass: 422.48178
• Monoisotopic Mass: 422.18550935
• SMILES: n1(nnc(c1)C(=O)NCCc1nc2c([nH]1)cccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H22N6O/c32-25(26-16-15-23-27-20-13-7-8-14-21(20)28-23)22-17-31(30-29-22)24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,24H,15-16H2,(H,26,32)(H,27,28)
• InChIKey: URPFAVLKDOUVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.083314
• LogD (pH = 7.4): 4.306155
• Log P: 4.3100204
• Molar Refractivity: 133.3664 cm^3
• Polarizability: 47.650864 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -6.96
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7