2-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 555114
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-16-24-19-9-8-18(15-20(19)25-16)23(30)28-12-11-22-27-26-21(29(22)14-13-28)10-7-17-5-3-2-4-6-17/h2-6,8-9,15H,7,10-14H2,1H3,(H,24,25)
• InChIKey: CDPBCZKGAYZGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 7-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.808247
• LogD (pH = 7.4): 2.0852644
• Log P: 2.0904162
• Molar Refractivity: 116.7823 cm^3
• Polarizability: 44.529507 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -3.14
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4