2-(2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 317881
• Molecular Formular: C24H26N6
• Molecular Mass: 398.50344
• Monoisotopic Mass: 398.22189486
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H26N6/c1-2-7-20(8-3-1)11-12-23-26-27-24-13-16-28(17-18-30(23)24)19-21-9-6-15-29(21)22-10-4-5-14-25-22/h1-10,14-15H,11-13,16-19H2
• InChIKey: XOAHNPPIWXGDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-(2-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 3-(2-phenylethyl)-7-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5035357
• LogD (pH = 7.4): 3.1794372
• Log P: 3.5828023
• Molar Refractivity: 130.8885 cm^3
• Polarizability: 45.245598 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -4.95
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6