3-(3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}butyl)-1H-indole

• ChemBase ID: 768221
• Molecular Formular: C25H29N5
• Molecular Mass: 399.53126
• Monoisotopic Mass: 399.24229595
• SMILES: n12c(nnc1CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: CC(N1CCn2c(CC1)nnc2Cc1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N5/c1-19(11-12-21-18-26-23-10-6-5-9-22(21)23)29-14-13-24-27-28-25(30(24)16-15-29)17-20-7-3-2-4-8-20/h2-10,18-19,26H,11-17H2,1H3
• InChIKey: BRJXCAPUPZTBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.304565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97564477
• LogD (pH = 7.4): 2.6096992
• Log P: 4.1284957
• Molar Refractivity: 123.3623 cm^3
• Polarizability: 47.7735 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -5.23
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6