5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-indole

• ChemBase ID: 379495
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n12c(nnc1CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-22(18-6-7-19-17(15-18)8-10-23-19)26-11-9-20-24-25-21(27(20)13-12-26)14-16-4-2-1-3-5-16/h1-8,10,15,23H,9,11-14H2
• InChIKey: KELGJFVVEBNPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-indole
• IUPAC Traditional name: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-indole
• Synonyms: 3-benzyl-7-(1H-indol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3349705
• LogD (pH = 7.4): 2.3352826
• Log P: 2.3352866
• Molar Refractivity: 109.9166 cm^3
• Polarizability: 41.892597 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -5.63
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3