N-{2-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

• ChemBase ID: 418684
• Molecular Formular: C24H26FN5O3
• Molecular Mass: 451.4933432
• Monoisotopic Mass: 451.20196794
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26FN5O3/c25-19-4-1-17(2-5-19)14-24(31)26-9-7-22-27-28-23-8-10-29(11-12-30(22)23)15-18-3-6-20-21(13-18)33-16-32-20/h1-6,13H,7-12,14-16H2,(H,26,31)
• InChIKey: VBJSGAKLEJZKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-{2-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• Synonyms: N-{2-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5813353
• LogD (pH = 7.4): 1.1669083
• Log P: 1.7775937
• Molar Refractivity: 121.9872 cm^3
• Polarizability: 46.031223 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.57
• LOG S: -4.18
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7